tert-butyl 4-[[(2S)-2-(2-amino-4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate

C29H37N3O5 — CID 176939827

IUPACtert-butyl 4-[[(2S)-2-(2-amino-4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
SMILESCOC(=O)c1ccc([C@@H]2CCCCN2Cc2c(OC)cc(C)c3c2ccn3C(=O)OC(C)(C)C)c(N)c1
InChIInChI=1S/C29H37N3O5/c1-18-15-25(35-5)22(20-12-14-32(26(18)20)28(34)37-29(2,3)4)17-31-13-8-7-9-24(31)21-11-10-19(16-23(21)30)27(33)36-6/h10-12,14-16,24H,7-9,13,17,30H2,1-6H3/t24-/m0/s1
InChIKeyHQJLTEMLSCCTPL-DEOSSOPVSA-N
MW507.63 g/mol
LogP5.84
Rot. Bonds5

About tert-butyl 4-[[(2S)-2-(2-amino-4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate

tert-butyl 4-[[(2S)-2-(2-amino-4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate (PubChem CID 176939827) has the molecular formula C29H37N3O5 and a molecular weight of 507.63 g/mol. Its IUPAC name is tert-butyl 4-[[(2S)-2-(2-amino-4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(2S)-2-(2-amino-4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
PubChem CID176939827
Molecular FormulaC29H37N3O5
Molecular Weight507.63 g/mol
Exact Mass507.27
IUPAC Nametert-butyl 4-[[(2S)-2-(2-amino-4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
SMILESCOC(=O)c1ccc([C@@H]2CCCCN2Cc2c(OC)cc(C)c3c2ccn3C(=O)OC(C)(C)C)c(N)c1
InChIInChI=1S/C29H37N3O5/c1-18-15-25(35-5)22(20-12-14-32(26(18)20)28(34)37-29(2,3)4)17-31-13-8-7-9-24(31)21-11-10-19(16-23(21)30)27(33)36-6/h10-12,14-16,24H,7-9,13,17,30H2,1-6H3/t24-/m0/s1
InChIKeyHQJLTEMLSCCTPL-DEOSSOPVSA-N
XLogP5.84
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.63
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[[2-(2-fluoro-4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 121362623
tert-butyl 5-methoxy-7-methyl-4-[[2-(4-methylsulfanylphenyl)piperidin-1-yl]methyl]indole-1-carboxylate
CID 169049787
tert-butyl 5-methoxy-7-methyl-4-[[2-[4-(methylsulfonimidoyl)phenyl]piperidin-1-yl]methyl]indole-1-carboxylate
CID 169049804
tert-butyl 5-methoxy-4-[[(2S)-2-(4-methoxycarbonylphenyl)-4-(oxan-4-yl)piperidin-1-yl]methyl]-7-methylindole-1-carboxylate
CID 167472425
tert-butyl 5-methoxy-4-[[2-(4-methoxycarbonyl-3-methylphenyl)piperazin-1-yl]methyl]-7-methylindole-1-carboxylate
CID 171840612
tert-butyl 4-[[2-(3-amino-4-methoxycarbonylphenyl)-4-ethoxypiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;ethane
CID 176939892
tert-butyl 4-[[6-(4-amino-6-methoxycarbonyl-3-pyridinyl)-2,2-difluoro-7-azaspiro[3.5]nonan-7-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;ethane
CID 176939683
tert-butyl 5-methoxy-4-[(4-methoxypiperidin-1-yl)methyl]-7-methylindole-1-carboxylate;methyl benzoate
CID 144777732
tert-butyl 4-[[(2S,4R)-2-(4-methoxycarbonylphenyl)-4-methylpiperidin-1-yl]methyl]-5,7-dimethylindole-1-carboxylate
CID 134382687
tert-butyl 4-[[6-(difluoromethyl)-3-(4-methoxycarbonylphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 171840180
methyl (1S,18S)-21-[[5-methoxy-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]methyl]-8,17-dioxa-12,13,14,21-tetrazatetracyclo[16.3.1.112,15.02,7]tricosa-2(7),3,5,13,15(23)-pentaene-5-carboxylate
CID 171604443
tert-butyl 5-methoxy-4-[[1-(4-methoxycarbonylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-7-methylindole-1-carboxylate
CID 174348465

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(2S)-2-(2-amino-4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(2S)-2-(2-amino-4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate (CID 176939827) is tert-butyl 4-[[(2S)-2-(2-amino-4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(2S)-2-(2-amino-4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(2S)-2-(2-amino-4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate is COC(=O)c1ccc([C@@H]2CCCCN2Cc2c(OC)cc(C)c3c2ccn3C(=O)OC(C)(C)C)c(N)c1.
What is the InChIKey of tert-butyl 4-[[(2S)-2-(2-amino-4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate?
The InChIKey is HQJLTEMLSCCTPL-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H37N3O5/c1-18-15-25(35-5)22(20-12-14-32(26(18)20)28(34)37-29(2,3)4)17-31-13-8-7-9-24(31)21-11-10-19(16-23(21)30)27(33)36-6/h10-12,14-16,24H,7-9,13,17,30H2,1-6H3/t24-/m0/s1.
What are the key properties of tert-butyl 4-[[(2S)-2-(2-amino-4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate?
tert-butyl 4-[[(2S)-2-(2-amino-4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate has a molecular weight of 507.63 g/mol, XLogP of 5.84, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(2S)-2-(2-amino-4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate is sourced from PubChem (CID 176939827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).