2-(2-tert-butyl-5-methoxy-1-methylindol-3-yl)-N,N-dimethylethanamine;2-(2-tert-butyl-1-methylindol-3-yl)-N,N-dimethylethanamine;methyl 3-(4-tert-butyl-1-methylindol-3-yl)-2-(dimethylamino)propanoate;methyl 3-(5-tert-butyl-1-methylindol-3-yl)-2-(dimethylamino)propanoate;methyl 3-(6-tert-butyl-1-methylindol-3-yl)-2-(dimethylamino)propanoate;methyl 3-(7-tert-butyl-1-methylindol-3-yl)-2-(dimethylamino)propanoate

C111H166N12O9 — CID 159206117

IUPAC2-(2-tert-butyl-5-methoxy-1-methylindol-3-yl)-N,N-dimethylethanamine;2-(2-tert-butyl-1-methylindol-3-yl)-N,N-dimethylethanamine;methyl 3-(4-tert-butyl-1-methylindol-3-yl)-2-(dimethylamino)propanoate;methyl 3-(5-tert-butyl-1-methylindol-3-yl)-2-(dimethylamino)propanoate;methyl 3-(6-tert-butyl-1-methylindol-3-yl)-2-(dimethylamino)propanoate;methyl 3-(7-tert-butyl-1-methylindol-3-yl)-2-(dimethylamino)propanoate
SMILESCN(C)CCc1c(C(C)(C)C)n(C)c2ccccc12.COC(=O)C(Cc1cn(C)c2c(C(C)(C)C)cccc12)N(C)C.COC(=O)C(Cc1cn(C)c2cc(C(C)(C)C)ccc12)N(C)C.COC(=O)C(Cc1cn(C)c2ccc(C(C)(C)C)cc12)N(C)C.COC(=O)C(Cc1cn(C)c2cccc(C(C)(C)C)c12)N(C)C.COc1ccc2c(c1)c(CCN(C)C)c(C(C)(C)C)n2C
InChIInChI=1S/4C19H28N2O2.C18H28N2O.C17H26N2/c1-19(2,3)14-8-9-16-15(11-14)13(12-21(16)6)10-17(20(4)5)18(22)23-7;1-19(2,3)14-8-9-15-13(12-21(6)16(15)11-14)10-17(20(4)5)18(22)23-7;1-19(2,3)14-9-8-10-15-17(14)13(12-21(15)6)11-16(20(4)5)18(22)23-7;1-19(2,3)15-10-8-9-14-13(12-21(6)17(14)15)11-16(20(4)5)18(22)23-7;1-18(2,3)17-14(10-11-19(4)5)15-12-13(21-7)8-9-16(15)20(17)6;1-17(2,3)16-14(11-12-18(4)5)13-9-7-8-10-15(13)19(16)6/h2*8-9,11-12,17H,10H2,1-7H3;2*8-10,12,16H,11H2,1-7H3;8-9,12H,10-11H2,1-7H3;7-10H,11-12H2,1-6H3
InChIKeyKPXGCFSNOHFMJS-UHFFFAOYSA-N
MW1812.62 g/mol
LogP19.65
Rot. Bonds23

About 2-(2-tert-butyl-5-methoxy-1-methylindol-3-yl)-N,N-dimethylethanamine;2-(2-tert-butyl-1-methylindol-3-yl)-N,N-dimethylethanamine;methyl 3-(4-tert-butyl-1-methylindol-3-yl)-2-(dimethylamino)propanoate;methyl 3-(5-tert-butyl-1-methylindol-3-yl)-2-(dimethylamino)propanoate;methyl 3-(6-tert-butyl-1-methylindol-3-yl)-2-(dimethylamino)propanoate;methyl 3-(7-tert-butyl-1-methylindol-3-yl)-2-(dimethylamino)propanoate

2-(2-tert-butyl-5-methoxy-1-methylindol-3-yl)-N,N-dimethylethanamine;2-(2-tert-butyl-1-methylindol-3-yl)-N,N-dimethylethanamine;methyl 3-(4-tert-butyl-1-methylindol-3-yl)-2-(dimethylamino)propanoate;methyl 3-(5-tert-butyl-1-methylindol-3-yl)-2-(dimethylamino)propanoate;methyl 3-(6-tert-butyl-1-methylindol-3-yl)-2-(dimethylamino)propanoate;methyl 3-(7-tert-butyl-1-methylindol-3-yl)-2-(dimethylamino)propanoate (PubChem CID 159206117) has the molecular formula C111H166N12O9 and a molecular weight of 1812.62 g/mol. Its IUPAC name is 2-(2-tert-butyl-5-methoxy-1-methylindol-3-yl)-N,N-dimethylethanamine;2-(2-tert-butyl-1-methylindol-3-yl)-N,N-dimethylethanamine;methyl 3-(4-tert-butyl-1-methylindol-3-yl)-2-(dimethylamino)propanoate;methyl 3-(5-tert-butyl-1-methylindol-3-yl)-2-(dimethylamino)propanoate;methyl 3-(6-tert-butyl-1-methylindol-3-yl)-2-(dimethylamino)propanoate;methyl 3-(7-tert-butyl-1-methylindol-3-yl)-2-(dimethylamino)propanoate.

Molecular Properties

Compound Name2-(2-tert-butyl-5-methoxy-1-methylindol-3-yl)-N,N-dimethylethanamine;2-(2-tert-butyl-1-methylindol-3-yl)-N,N-dimethylethanamine;methyl 3-(4-tert-butyl-1-methylindol-3-yl)-2-(dimethylamino)propanoate;methyl 3-(5-tert-butyl-1-methylindol-3-yl)-2-(dimethylamino)propanoate;methyl 3-(6-tert-butyl-1-methylindol-3-yl)-2-(dimethylamino)propanoate;methyl 3-(7-tert-butyl-1-methylindol-3-yl)-2-(dimethylamino)propanoate
PubChem CID159206117
Molecular FormulaC111H166N12O9
Molecular Weight1812.62 g/mol
Exact Mass1811.29
IUPAC Name2-(2-tert-butyl-5-methoxy-1-methylindol-3-yl)-N,N-dimethylethanamine;2-(2-tert-butyl-1-methylindol-3-yl)-N,N-dimethylethanamine;methyl 3-(4-tert-butyl-1-methylindol-3-yl)-2-(dimethylamino)propanoate;methyl 3-(5-tert-butyl-1-methylindol-3-yl)-2-(dimethylamino)propanoate;methyl 3-(6-tert-butyl-1-methylindol-3-yl)-2-(dimethylamino)propanoate;methyl 3-(7-tert-butyl-1-methylindol-3-yl)-2-(dimethylamino)propanoate
SMILESCN(C)CCc1c(C(C)(C)C)n(C)c2ccccc12.COC(=O)C(Cc1cn(C)c2c(C(C)(C)C)cccc12)N(C)C.COC(=O)C(Cc1cn(C)c2cc(C(C)(C)C)ccc12)N(C)C.COC(=O)C(Cc1cn(C)c2ccc(C(C)(C)C)cc12)N(C)C.COC(=O)C(Cc1cn(C)c2cccc(C(C)(C)C)c12)N(C)C.COc1ccc2c(c1)c(CCN(C)C)c(C(C)(C)C)n2C
InChIInChI=1S/4C19H28N2O2.C18H28N2O.C17H26N2/c1-19(2,3)14-8-9-16-15(11-14)13(12-21(16)6)10-17(20(4)5)18(22)23-7;1-19(2,3)14-8-9-15-13(12-21(6)16(15)11-14)10-17(20(4)5)18(22)23-7;1-19(2,3)14-9-8-10-15-17(14)13(12-21(15)6)11-16(20(4)5)18(22)23-7;1-19(2,3)15-10-8-9-14-13(12-21(6)17(14)15)11-16(20(4)5)18(22)23-7;1-18(2,3)17-14(10-11-19(4)5)15-12-13(21-7)8-9-16(15)20(17)6;1-17(2,3)16-14(11-12-18(4)5)13-9-7-8-10-15(13)19(16)6/h2*8-9,11-12,17H,10H2,1-7H3;2*8-10,12,16H,11H2,1-7H3;8-9,12H,10-11H2,1-7H3;7-10H,11-12H2,1-6H3
InChIKeyKPXGCFSNOHFMJS-UHFFFAOYSA-N
XLogP19.65
TPSA163.45 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds23
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001812.62
LogP ≤ 519.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 2-(2-tert-butyl-5-methoxy-1-methylindol-3-yl)-N,N-dimethylethanamine;2-(2-tert-butyl-1-methylindol-3-yl)-N,N-dimethylethanamine;methyl 3-(4-tert-butyl-1-methylindol-3-yl)-2-(dimethylamino)propanoate;methyl 3-(5-tert-butyl-1-methylindol-3-yl)-2-(dimethylamino)propanoate;methyl 3-(6-tert-butyl-1-methylindol-3-yl)-2-(dimethylamino)propanoate;methyl 3-(7-tert-butyl-1-methylindol-3-yl)-2-(dimethylamino)propanoate with MolForge

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Related Compounds

Ethyl 2-[3,3-bis(1-allyl-5-methoxy-indol-3-yl)-2-oxo-indolin-1-yl]acetate
CID 53307697
5-(9-methoxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)-N-[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]phenyl]pentanamide;zinc;tetraacetate
CID 136239417
2-(6-Fluoro-5-methoxy-1,2-dimethylindol-3-yl)acetic acid;2-[5-methoxy-1,2-dimethyl-4-(trifluoromethyl)indol-3-yl]acetic acid;2-[5-methoxy-1,2-dimethyl-6-(trifluoromethyl)indol-3-yl]acetic acid;methyl 4-(dimethylamino)-2-[5-methoxy-1,2-dimethyl-6-(trifluoromethyl)indol-3-yl]butanoate;methyl 2-[5-methoxy-1,2-dimethyl-6-(trifluoromethyl)indol-3-yl]propanoate
CID 158438239
1-(2,5-Difluorophenyl)indole-5-carboxylic acid;1-(3,5-difluorophenyl)indole-5-carboxylic acid;1-(3-methylphenyl)indole-5-carboxylic acid;1-[4-(trifluoromethoxy)phenyl]indole-5-carboxylic acid;1-(3,4,5-trifluorophenyl)indole-5-carboxylic acid
CID 159228066
6-Tert-butyl-4-(6-tert-butyl-3-methoxy-9-methylcarbazol-4-yl)-3-methoxy-9-methylcarbazole
CID 168336596
manganese(3+);5-(9-methoxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)-N-[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diid-5-yl]phenyl]pentanamide;pentaacetate
CID 16131092
Zinc;6-(9-methoxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)-N-[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diid-5-yl]phenyl]hexanamide;tetraacetate
CID 16131118
Methyl 3-[(3-{[3-(6-{[(2E)-1-(4-methoxyphenyl)-2-methyl-1-phenylpenta-2,4-dienyl]amino}hexanoyl)pyrrolo[4,5-e]indolin-7-yl]carbonyl}pyrrolo[4,5-e]indolin-7-yl)carbonyl]pyrrolo[4,5-e]indoline-7-carboxylate
CID 86588459
3-[(3-{[3-(6-{[(2E)-1-(4-methoxyphenyl)-2-methyl-1-phenylpenta-2,4-dienyl]amino}hexanoyl)pyrrolo[4,5-e]indolin-7-yl]carbonyl}pyrrolo[4,5-e]indolin-7-yl)carbonyl]pyrrolo[4,5-e]indoline-7-carboxylic acid
CID 86588460
(2S)-N-[4-[bis[4-[[(2S)-3-(1H-indol-3-yl)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanoyl]amino]phenyl]methyl]phenyl]-3-(1H-indol-3-yl)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanamide
CID 88078448
3,6-Bis(6-tert-butyl-9-phenylcarbazol-3-yl)-9-dibenzofuran-2-ylcarbazole;3,6-bis(9-phenylcarbazol-3-yl)-9-[3-(1-phenylindol-3-yl)phenyl]carbazole;3-[9-dibenzofuran-2-yl-6-(6-methyl-9-phenylcarbazol-3-yl)carbazol-3-yl]-6-methyl-9-phenylcarbazole
CID 157252829
3,6-Bis(6-cyclohexyloxy-9-phenylcarbazol-3-yl)-9-(4-methoxyphenyl)carbazole;3,6-bis[9-(4-methylphenyl)carbazol-3-yl]-9-(3-pyridin-2-ylphenyl)carbazole;3,6-bis(9-phenylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole;9-(4-tert-butylphenyl)-3,6-bis(9-phenylcarbazol-3-yl)carbazole;9-(9,9-dimethylfluoren-2-yl)-3,6-bis(9-phenylcarbazol-3-yl)carbazole;3-[9-(9,9-dimethylfluoren-4-yl)-6-(6-methoxy-9-phenylcarbazol-3-yl)carbazol-3-yl]-6-methoxy-9-phenylcarbazole
CID 157346480

Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butyl-5-methoxy-1-methylindol-3-yl)-N,N-dimethylethanamine;2-(2-tert-butyl-1-methylindol-3-yl)-N,N-dimethylethanamine;methyl 3-(4-tert-butyl-1-methylindol-3-yl)-2-(dimethylamino)propanoate;methyl 3-(5-tert-butyl-1-methylindol-3-yl)-2-(dimethylamino)propanoate;methyl 3-(6-tert-butyl-1-methylindol-3-yl)-2-(dimethylamino)propanoate;methyl 3-(7-tert-butyl-1-methylindol-3-yl)-2-(dimethylamino)propanoate?
The IUPAC name of 2-(2-tert-butyl-5-methoxy-1-methylindol-3-yl)-N,N-dimethylethanamine;2-(2-tert-butyl-1-methylindol-3-yl)-N,N-dimethylethanamine;methyl 3-(4-tert-butyl-1-methylindol-3-yl)-2-(dimethylamino)propanoate;methyl 3-(5-tert-butyl-1-methylindol-3-yl)-2-(dimethylamino)propanoate;methyl 3-(6-tert-butyl-1-methylindol-3-yl)-2-(dimethylamino)propanoate;methyl 3-(7-tert-butyl-1-methylindol-3-yl)-2-(dimethylamino)propanoate (CID 159206117) is 2-(2-tert-butyl-5-methoxy-1-methylindol-3-yl)-N,N-dimethylethanamine;2-(2-tert-butyl-1-methylindol-3-yl)-N,N-dimethylethanamine;methyl 3-(4-tert-butyl-1-methylindol-3-yl)-2-(dimethylamino)propanoate;methyl 3-(5-tert-butyl-1-methylindol-3-yl)-2-(dimethylamino)propanoate;methyl 3-(6-tert-butyl-1-methylindol-3-yl)-2-(dimethylamino)propanoate;methyl 3-(7-tert-butyl-1-methylindol-3-yl)-2-(dimethylamino)propanoate.
What is the SMILES notation for 2-(2-tert-butyl-5-methoxy-1-methylindol-3-yl)-N,N-dimethylethanamine;2-(2-tert-butyl-1-methylindol-3-yl)-N,N-dimethylethanamine;methyl 3-(4-tert-butyl-1-methylindol-3-yl)-2-(dimethylamino)propanoate;methyl 3-(5-tert-butyl-1-methylindol-3-yl)-2-(dimethylamino)propanoate;methyl 3-(6-tert-butyl-1-methylindol-3-yl)-2-(dimethylamino)propanoate;methyl 3-(7-tert-butyl-1-methylindol-3-yl)-2-(dimethylamino)propanoate?
The canonical SMILES for 2-(2-tert-butyl-5-methoxy-1-methylindol-3-yl)-N,N-dimethylethanamine;2-(2-tert-butyl-1-methylindol-3-yl)-N,N-dimethylethanamine;methyl 3-(4-tert-butyl-1-methylindol-3-yl)-2-(dimethylamino)propanoate;methyl 3-(5-tert-butyl-1-methylindol-3-yl)-2-(dimethylamino)propanoate;methyl 3-(6-tert-butyl-1-methylindol-3-yl)-2-(dimethylamino)propanoate;methyl 3-(7-tert-butyl-1-methylindol-3-yl)-2-(dimethylamino)propanoate is CN(C)CCc1c(C(C)(C)C)n(C)c2ccccc12.COC(=O)C(Cc1cn(C)c2c(C(C)(C)C)cccc12)N(C)C.COC(=O)C(Cc1cn(C)c2cc(C(C)(C)C)ccc12)N(C)C.COC(=O)C(Cc1cn(C)c2ccc(C(C)(C)C)cc12)N(C)C.COC(=O)C(Cc1cn(C)c2cccc(C(C)(C)C)c12)N(C)C.COc1ccc2c(c1)c(CCN(C)C)c(C(C)(C)C)n2C.
What is the InChIKey of 2-(2-tert-butyl-5-methoxy-1-methylindol-3-yl)-N,N-dimethylethanamine;2-(2-tert-butyl-1-methylindol-3-yl)-N,N-dimethylethanamine;methyl 3-(4-tert-butyl-1-methylindol-3-yl)-2-(dimethylamino)propanoate;methyl 3-(5-tert-butyl-1-methylindol-3-yl)-2-(dimethylamino)propanoate;methyl 3-(6-tert-butyl-1-methylindol-3-yl)-2-(dimethylamino)propanoate;methyl 3-(7-tert-butyl-1-methylindol-3-yl)-2-(dimethylamino)propanoate?
The InChIKey is KPXGCFSNOHFMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/4C19H28N2O2.C18H28N2O.C17H26N2/c1-19(2,3)14-8-9-16-15(11-14)13(12-21(16)6)10-17(20(4)5)18(22)23-7;1-19(2,3)14-8-9-15-13(12-21(6)16(15)11-14)10-17(20(4)5)18(22)23-7;1-19(2,3)14-9-8-10-15-17(14)13(12-21(15)6)11-16(20(4)5)18(22)23-7;1-19(2,3)15-10-8-9-14-13(12-21(6)17(14)15)11-16(20(4)5)18(22)23-7;1-18(2,3)17-14(10-11-19(4)5)15-12-13(21-7)8-9-16(15)20(17)6;1-17(2,3)16-14(11-12-18(4)5)13-9-7-8-10-15(13)19(16)6/h2*8-9,11-12,17H,10H2,1-7H3;2*8-10,12,16H,11H2,1-7H3;8-9,12H,10-11H2,1-7H3;7-10H,11-12H2,1-6H3.
What are the key properties of 2-(2-tert-butyl-5-methoxy-1-methylindol-3-yl)-N,N-dimethylethanamine;2-(2-tert-butyl-1-methylindol-3-yl)-N,N-dimethylethanamine;methyl 3-(4-tert-butyl-1-methylindol-3-yl)-2-(dimethylamino)propanoate;methyl 3-(5-tert-butyl-1-methylindol-3-yl)-2-(dimethylamino)propanoate;methyl 3-(6-tert-butyl-1-methylindol-3-yl)-2-(dimethylamino)propanoate;methyl 3-(7-tert-butyl-1-methylindol-3-yl)-2-(dimethylamino)propanoate?
2-(2-tert-butyl-5-methoxy-1-methylindol-3-yl)-N,N-dimethylethanamine;2-(2-tert-butyl-1-methylindol-3-yl)-N,N-dimethylethanamine;methyl 3-(4-tert-butyl-1-methylindol-3-yl)-2-(dimethylamino)propanoate;methyl 3-(5-tert-butyl-1-methylindol-3-yl)-2-(dimethylamino)propanoate;methyl 3-(6-tert-butyl-1-methylindol-3-yl)-2-(dimethylamino)propanoate;methyl 3-(7-tert-butyl-1-methylindol-3-yl)-2-(dimethylamino)propanoate has a molecular weight of 1812.62 g/mol, XLogP of 19.65, 23 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butyl-5-methoxy-1-methylindol-3-yl)-N,N-dimethylethanamine;2-(2-tert-butyl-1-methylindol-3-yl)-N,N-dimethylethanamine;methyl 3-(4-tert-butyl-1-methylindol-3-yl)-2-(dimethylamino)propanoate;methyl 3-(5-tert-butyl-1-methylindol-3-yl)-2-(dimethylamino)propanoate;methyl 3-(6-tert-butyl-1-methylindol-3-yl)-2-(dimethylamino)propanoate;methyl 3-(7-tert-butyl-1-methylindol-3-yl)-2-(dimethylamino)propanoate is sourced from PubChem (CID 159206117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).