3-tert-butyl-1H-indol-5-amine;3-tert-butyl-5-isocyano-1H-indole;3-tert-butyl-5-methyl-1H-indole;2-(5,5-dimethylhexylcarbamoyloxy)ethyl-trimethylazanium;4-[4-(2,2-dimethylpropyl)phenoxy]butyl-trimethylazanium;3-[4-(2,2-dimethylpropyl)phenoxy]-N-methylpropan-1-amine;3-[4-(2,2-dimethylpropyl)phenoxy]propan-1-amine

C99H158N10O5+2 — CID 158300269

IUPAC3-tert-butyl-1H-indol-5-amine;3-tert-butyl-5-isocyano-1H-indole;3-tert-butyl-5-methyl-1H-indole;2-(5,5-dimethylhexylcarbamoyloxy)ethyl-trimethylazanium;4-[4-(2,2-dimethylpropyl)phenoxy]butyl-trimethylazanium;3-[4-(2,2-dimethylpropyl)phenoxy]-N-methylpropan-1-amine;3-[4-(2,2-dimethylpropyl)phenoxy]propan-1-amine
SMILESCC(C)(C)CCCCNC(=O)OCC[N+](C)(C)C.CC(C)(C)Cc1ccc(OCCCC[N+](C)(C)C)cc1.CC(C)(C)Cc1ccc(OCCCN)cc1.CC(C)(C)c1c[nH]c2ccc(N)cc12.CNCCCOc1ccc(CC(C)(C)C)cc1.Cc1ccc2[nH]cc(C(C)(C)C)c2c1.[C-]#[N+]c1ccc2[nH]cc(C(C)(C)C)c2c1
InChIInChI=1S/C18H32NO.C15H25NO.C14H30N2O2.C14H23NO.C13H14N2.C13H17N.C12H16N2/c1-18(2,3)15-16-9-11-17(12-10-16)20-14-8-7-13-19(4,5)6;1-15(2,3)12-13-6-8-14(9-7-13)17-11-5-10-16-4;1-14(2,3)9-7-8-10-15-13(17)18-12-11-16(4,5)6;1-14(2,3)11-12-5-7-13(8-6-12)16-10-4-9-15;1-13(2,3)11-8-15-12-6-5-9(14-4)7-10(11)12;1-9-5-6-12-10(7-9)11(8-14-12)13(2,3)4;1-12(2,3)10-7-14-11-5-4-8(13)6-9(10)11/h9-12H,7-8,13-15H2,1-6H3;6-9,16H,5,10-12H2,1-4H3;7-12H2,1-6H3;5-8H,4,9-11,15H2,1-3H3;5-8,15H,1-3H3;5-8,14H,1-4H3;4-7,14H,13H2,1-3H3/q+1;;;;;;/p+1
InChIKeyHNGQLJNBNVDYID-UHFFFAOYSA-O
MW1568.42 g/mol
LogP23.88
Rot. Bonds25

About 3-tert-butyl-1H-indol-5-amine;3-tert-butyl-5-isocyano-1H-indole;3-tert-butyl-5-methyl-1H-indole;2-(5,5-dimethylhexylcarbamoyloxy)ethyl-trimethylazanium;4-[4-(2,2-dimethylpropyl)phenoxy]butyl-trimethylazanium;3-[4-(2,2-dimethylpropyl)phenoxy]-N-methylpropan-1-amine;3-[4-(2,2-dimethylpropyl)phenoxy]propan-1-amine

3-tert-butyl-1H-indol-5-amine;3-tert-butyl-5-isocyano-1H-indole;3-tert-butyl-5-methyl-1H-indole;2-(5,5-dimethylhexylcarbamoyloxy)ethyl-trimethylazanium;4-[4-(2,2-dimethylpropyl)phenoxy]butyl-trimethylazanium;3-[4-(2,2-dimethylpropyl)phenoxy]-N-methylpropan-1-amine;3-[4-(2,2-dimethylpropyl)phenoxy]propan-1-amine (PubChem CID 158300269) has the molecular formula C99H158N10O5+2 and a molecular weight of 1568.42 g/mol. Its IUPAC name is 3-tert-butyl-1H-indol-5-amine;3-tert-butyl-5-isocyano-1H-indole;3-tert-butyl-5-methyl-1H-indole;2-(5,5-dimethylhexylcarbamoyloxy)ethyl-trimethylazanium;4-[4-(2,2-dimethylpropyl)phenoxy]butyl-trimethylazanium;3-[4-(2,2-dimethylpropyl)phenoxy]-N-methylpropan-1-amine;3-[4-(2,2-dimethylpropyl)phenoxy]propan-1-amine.

Molecular Properties

Compound Name3-tert-butyl-1H-indol-5-amine;3-tert-butyl-5-isocyano-1H-indole;3-tert-butyl-5-methyl-1H-indole;2-(5,5-dimethylhexylcarbamoyloxy)ethyl-trimethylazanium;4-[4-(2,2-dimethylpropyl)phenoxy]butyl-trimethylazanium;3-[4-(2,2-dimethylpropyl)phenoxy]-N-methylpropan-1-amine;3-[4-(2,2-dimethylpropyl)phenoxy]propan-1-amine
PubChem CID158300269
Molecular FormulaC99H158N10O5+2
Molecular Weight1568.42 g/mol
Exact Mass1567.24
IUPAC Name3-tert-butyl-1H-indol-5-amine;3-tert-butyl-5-isocyano-1H-indole;3-tert-butyl-5-methyl-1H-indole;2-(5,5-dimethylhexylcarbamoyloxy)ethyl-trimethylazanium;4-[4-(2,2-dimethylpropyl)phenoxy]butyl-trimethylazanium;3-[4-(2,2-dimethylpropyl)phenoxy]-N-methylpropan-1-amine;3-[4-(2,2-dimethylpropyl)phenoxy]propan-1-amine
SMILESCC(C)(C)CCCCNC(=O)OCC[N+](C)(C)C.CC(C)(C)Cc1ccc(OCCCC[N+](C)(C)C)cc1.CC(C)(C)Cc1ccc(OCCCN)cc1.CC(C)(C)c1c[nH]c2ccc(N)cc12.CNCCCOc1ccc(CC(C)(C)C)cc1.Cc1ccc2[nH]cc(C(C)(C)C)c2c1.[C-]#[N+]c1ccc2[nH]cc(C(C)(C)C)c2c1
InChIInChI=1S/C18H32NO.C15H25NO.C14H30N2O2.C14H23NO.C13H14N2.C13H17N.C12H16N2/c1-18(2,3)15-16-9-11-17(12-10-16)20-14-8-7-13-19(4,5)6;1-15(2,3)12-13-6-8-14(9-7-13)17-11-5-10-16-4;1-14(2,3)9-7-8-10-15-13(17)18-12-11-16(4,5)6;1-14(2,3)11-12-5-7-13(8-6-12)16-10-4-9-15;1-13(2,3)11-8-15-12-6-5-9(14-4)7-10(11)12;1-9-5-6-12-10(7-9)11(8-14-12)13(2,3)4;1-12(2,3)10-7-14-11-5-4-8(13)6-9(10)11/h9-12H,7-8,13-15H2,1-6H3;6-9,16H,5,10-12H2,1-4H3;7-12H2,1-6H3;5-8H,4,9-11,15H2,1-3H3;5-8,15H,1-3H3;5-8,14H,1-4H3;4-7,14H,13H2,1-3H3/q+1;;;;;;/p+1
InChIKeyHNGQLJNBNVDYID-UHFFFAOYSA-O
XLogP23.88
TPSA181.82 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001568.42
LogP ≤ 523.88
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 3-tert-butyl-1H-indol-5-amine;3-tert-butyl-5-isocyano-1H-indole;3-tert-butyl-5-methyl-1H-indole;2-(5,5-dimethylhexylcarbamoyloxy)ethyl-trimethylazanium;4-[4-(2,2-dimethylpropyl)phenoxy]butyl-trimethylazanium;3-[4-(2,2-dimethylpropyl)phenoxy]-N-methylpropan-1-amine;3-[4-(2,2-dimethylpropyl)phenoxy]propan-1-amine with MolForge

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Related Compounds

Pasireotide
CID 9941444
[(3S,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-3,15-dibenzyl-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-6-[(4-phenylmethoxyphenyl)methyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate
CID 9963342
[(3S,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-3,15-dibenzyl-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-6-[(4-phenylmethoxyphenyl)methyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(5-aminopentyl)carbamate
CID 10876898
[(3S,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-3,15-dibenzyl-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-6-[(4-phenylmethoxyphenyl)methyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-[2-(dimethylamino)ethyl]carbamate
CID 10996788
5-[5-[(2S)-2-[(3,3-dimethyl-2-oxo-1H-indol-5-yl)amino]-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3,3-dimethyl-1H-indol-2-one
CID 44413036
(S)-4-{[3-(2-(Dimethylamino)ethyl)-1-(4-phenoxyphenyl)-1H-indol-5-yl]methyl}oxazolidin-2-one
CID 54766094
[1-[(R)-1-{(R)-2-Benzyloxy-1-[(R)-1-((S)-1-carbamoyl-ethylcarbamoyl)-2-(1H-indol-3-yl)-ethylcarbamoyl]-ethylcarbamoyl}-2-(4-benzyloxy-phenyl)-ethylcarbamoyl]-2-(1H-indol-3-yl)-ethyl]-carbamic acid benzyl ester
CID 44303306
2-[4-[(E)-2-[3-[[5-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-1-phenylbut-1-en-2-yl]-1-ethylindol-3-yl]-phenylmethyl]-1-ethylindol-5-yl]-1-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 172446692
2-[4-[(Z)-2-[3-[[5-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-1-phenylbut-1-en-2-yl]-1-ethylindol-3-yl]-phenylmethyl]-1-ethylindol-5-yl]-1-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 172451552
[9-(4-aminobutyl)-3-benzyl-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate
CID 56841596
[(3S,6S,9S,12R,15S,20R)-9-(4-aminobutyl)-3-benzyl-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate
CID 121445904
[(20R)-9-(4-aminobutyl)-3-benzyl-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate
CID 56928195

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1H-indol-5-amine;3-tert-butyl-5-isocyano-1H-indole;3-tert-butyl-5-methyl-1H-indole;2-(5,5-dimethylhexylcarbamoyloxy)ethyl-trimethylazanium;4-[4-(2,2-dimethylpropyl)phenoxy]butyl-trimethylazanium;3-[4-(2,2-dimethylpropyl)phenoxy]-N-methylpropan-1-amine;3-[4-(2,2-dimethylpropyl)phenoxy]propan-1-amine?
The IUPAC name of 3-tert-butyl-1H-indol-5-amine;3-tert-butyl-5-isocyano-1H-indole;3-tert-butyl-5-methyl-1H-indole;2-(5,5-dimethylhexylcarbamoyloxy)ethyl-trimethylazanium;4-[4-(2,2-dimethylpropyl)phenoxy]butyl-trimethylazanium;3-[4-(2,2-dimethylpropyl)phenoxy]-N-methylpropan-1-amine;3-[4-(2,2-dimethylpropyl)phenoxy]propan-1-amine (CID 158300269) is 3-tert-butyl-1H-indol-5-amine;3-tert-butyl-5-isocyano-1H-indole;3-tert-butyl-5-methyl-1H-indole;2-(5,5-dimethylhexylcarbamoyloxy)ethyl-trimethylazanium;4-[4-(2,2-dimethylpropyl)phenoxy]butyl-trimethylazanium;3-[4-(2,2-dimethylpropyl)phenoxy]-N-methylpropan-1-amine;3-[4-(2,2-dimethylpropyl)phenoxy]propan-1-amine.
What is the SMILES notation for 3-tert-butyl-1H-indol-5-amine;3-tert-butyl-5-isocyano-1H-indole;3-tert-butyl-5-methyl-1H-indole;2-(5,5-dimethylhexylcarbamoyloxy)ethyl-trimethylazanium;4-[4-(2,2-dimethylpropyl)phenoxy]butyl-trimethylazanium;3-[4-(2,2-dimethylpropyl)phenoxy]-N-methylpropan-1-amine;3-[4-(2,2-dimethylpropyl)phenoxy]propan-1-amine?
The canonical SMILES for 3-tert-butyl-1H-indol-5-amine;3-tert-butyl-5-isocyano-1H-indole;3-tert-butyl-5-methyl-1H-indole;2-(5,5-dimethylhexylcarbamoyloxy)ethyl-trimethylazanium;4-[4-(2,2-dimethylpropyl)phenoxy]butyl-trimethylazanium;3-[4-(2,2-dimethylpropyl)phenoxy]-N-methylpropan-1-amine;3-[4-(2,2-dimethylpropyl)phenoxy]propan-1-amine is CC(C)(C)CCCCNC(=O)OCC[N+](C)(C)C.CC(C)(C)Cc1ccc(OCCCC[N+](C)(C)C)cc1.CC(C)(C)Cc1ccc(OCCCN)cc1.CC(C)(C)c1c[nH]c2ccc(N)cc12.CNCCCOc1ccc(CC(C)(C)C)cc1.Cc1ccc2[nH]cc(C(C)(C)C)c2c1.[C-]#[N+]c1ccc2[nH]cc(C(C)(C)C)c2c1.
What is the InChIKey of 3-tert-butyl-1H-indol-5-amine;3-tert-butyl-5-isocyano-1H-indole;3-tert-butyl-5-methyl-1H-indole;2-(5,5-dimethylhexylcarbamoyloxy)ethyl-trimethylazanium;4-[4-(2,2-dimethylpropyl)phenoxy]butyl-trimethylazanium;3-[4-(2,2-dimethylpropyl)phenoxy]-N-methylpropan-1-amine;3-[4-(2,2-dimethylpropyl)phenoxy]propan-1-amine?
The InChIKey is HNGQLJNBNVDYID-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H32NO.C15H25NO.C14H30N2O2.C14H23NO.C13H14N2.C13H17N.C12H16N2/c1-18(2,3)15-16-9-11-17(12-10-16)20-14-8-7-13-19(4,5)6;1-15(2,3)12-13-6-8-14(9-7-13)17-11-5-10-16-4;1-14(2,3)9-7-8-10-15-13(17)18-12-11-16(4,5)6;1-14(2,3)11-12-5-7-13(8-6-12)16-10-4-9-15;1-13(2,3)11-8-15-12-6-5-9(14-4)7-10(11)12;1-9-5-6-12-10(7-9)11(8-14-12)13(2,3)4;1-12(2,3)10-7-14-11-5-4-8(13)6-9(10)11/h9-12H,7-8,13-15H2,1-6H3;6-9,16H,5,10-12H2,1-4H3;7-12H2,1-6H3;5-8H,4,9-11,15H2,1-3H3;5-8,15H,1-3H3;5-8,14H,1-4H3;4-7,14H,13H2,1-3H3/q+1;;;;;;/p+1.
What are the key properties of 3-tert-butyl-1H-indol-5-amine;3-tert-butyl-5-isocyano-1H-indole;3-tert-butyl-5-methyl-1H-indole;2-(5,5-dimethylhexylcarbamoyloxy)ethyl-trimethylazanium;4-[4-(2,2-dimethylpropyl)phenoxy]butyl-trimethylazanium;3-[4-(2,2-dimethylpropyl)phenoxy]-N-methylpropan-1-amine;3-[4-(2,2-dimethylpropyl)phenoxy]propan-1-amine?
3-tert-butyl-1H-indol-5-amine;3-tert-butyl-5-isocyano-1H-indole;3-tert-butyl-5-methyl-1H-indole;2-(5,5-dimethylhexylcarbamoyloxy)ethyl-trimethylazanium;4-[4-(2,2-dimethylpropyl)phenoxy]butyl-trimethylazanium;3-[4-(2,2-dimethylpropyl)phenoxy]-N-methylpropan-1-amine;3-[4-(2,2-dimethylpropyl)phenoxy]propan-1-amine has a molecular weight of 1568.42 g/mol, XLogP of 23.88, 25 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1H-indol-5-amine;3-tert-butyl-5-isocyano-1H-indole;3-tert-butyl-5-methyl-1H-indole;2-(5,5-dimethylhexylcarbamoyloxy)ethyl-trimethylazanium;4-[4-(2,2-dimethylpropyl)phenoxy]butyl-trimethylazanium;3-[4-(2,2-dimethylpropyl)phenoxy]-N-methylpropan-1-amine;3-[4-(2,2-dimethylpropyl)phenoxy]propan-1-amine is sourced from PubChem (CID 158300269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).