4-[[4-amino-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid

C25H29N3O5 — CID 175517120

IUPAC4-[[4-amino-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid
SMILESCOC(=O)c1ccc(C2CC(N)CCN2Cc2c(OC)cc(C)c3c2ccn3C(=O)O)cc1
InChIInChI=1S/C25H29N3O5/c1-15-12-22(32-2)20(19-9-11-28(23(15)19)25(30)31)14-27-10-8-18(26)13-21(27)16-4-6-17(7-5-16)24(29)33-3/h4-7,9,11-12,18,21H,8,10,13-14,26H2,1-3H3,(H,30,31)
InChIKeyMTCQMIIYUCXTJG-UHFFFAOYSA-N
MW451.52 g/mol
LogP3.94
Rot. Bonds5

About 4-[[4-amino-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid

4-[[4-amino-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid (PubChem CID 175517120) has the molecular formula C25H29N3O5 and a molecular weight of 451.52 g/mol. Its IUPAC name is 4-[[4-amino-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-amino-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid
PubChem CID175517120
Molecular FormulaC25H29N3O5
Molecular Weight451.52 g/mol
Exact Mass451.21
IUPAC Name4-[[4-amino-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid
SMILESCOC(=O)c1ccc(C2CC(N)CCN2Cc2c(OC)cc(C)c3c2ccn3C(=O)O)cc1
InChIInChI=1S/C25H29N3O5/c1-15-12-22(32-2)20(19-9-11-28(23(15)19)25(30)31)14-27-10-8-18(26)13-21(27)16-4-6-17(7-5-16)24(29)33-3/h4-7,9,11-12,18,21H,8,10,13-14,26H2,1-3H3,(H,30,31)
InChIKeyMTCQMIIYUCXTJG-UHFFFAOYSA-N
XLogP3.94
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[4-ethoxy-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid
CID 121362609
4-[[(2S)-4-(5-chlorothiophen-2-yl)-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid
CID 170632783
tert-butyl 5-methoxy-4-[[(2S)-2-(4-methoxycarbonylphenyl)-4-(oxan-4-yl)piperidin-1-yl]methyl]-7-methylindole-1-carboxylate
CID 167472425
4-[[2-(4-diethoxyphosphorylphenyl)-4-methylpiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid
CID 138595743
butyl 4-[[4-benzyl-2-(4-methoxycarbonylphenyl)piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 175829193
tert-butyl 4-[[(2S,4R)-2-(4-methoxycarbonylphenyl)-4-methylpiperidin-1-yl]methyl]-5,7-dimethylindole-1-carboxylate
CID 134382687
tert-butyl 4-[[(2S)-2-(2-amino-4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 176939827
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-[[2-(2-fluoro-4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 121362623
methyl 4-[(2S,4S,6S)-8-[(5-methoxy-1,7-dimethylindol-4-yl)methyl]-1,8-diazatricyclo[4.4.0.02,4]decan-9-yl]benzoate
CID 175628010
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 4-[1-[[5-methoxy-7-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-1-aza-4-azanidacyclodec-2-yl]benzoate
CID 171840526

Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid?
The IUPAC name of 4-[[4-amino-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid (CID 175517120) is 4-[[4-amino-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid.
What is the SMILES notation for 4-[[4-amino-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid?
The canonical SMILES for 4-[[4-amino-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid is COC(=O)c1ccc(C2CC(N)CCN2Cc2c(OC)cc(C)c3c2ccn3C(=O)O)cc1.
What is the InChIKey of 4-[[4-amino-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid?
The InChIKey is MTCQMIIYUCXTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O5/c1-15-12-22(32-2)20(19-9-11-28(23(15)19)25(30)31)14-27-10-8-18(26)13-21(27)16-4-6-17(7-5-16)24(29)33-3/h4-7,9,11-12,18,21H,8,10,13-14,26H2,1-3H3,(H,30,31).
What are the key properties of 4-[[4-amino-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid?
4-[[4-amino-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid has a molecular weight of 451.52 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid is sourced from PubChem (CID 175517120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).