3-[2-(1-benzylpiperidin-4-yl)ethylamino]-4,6-dimethyl-1H-indole-2-carboxylic acid

C25H31N3O2 — CID 151618191

IUPAC3-[2-(1-benzylpiperidin-4-yl)ethylamino]-4,6-dimethyl-1H-indole-2-carboxylic acid
SMILESCc1cc(C)c2c(NCCC3CCN(Cc4ccccc4)CC3)c(C(=O)O)[nH]c2c1
InChIInChI=1S/C25H31N3O2/c1-17-14-18(2)22-21(15-17)27-24(25(29)30)23(22)26-11-8-19-9-12-28(13-10-19)16-20-6-4-3-5-7-20/h3-7,14-15,19,26-27H,8-13,16H2,1-2H3,(H,29,30)
InChIKeyQNYREPMUDVTWHU-UHFFFAOYSA-N
MW405.54 g/mol
LogP5.20
Rot. Bonds7

About 3-[2-(1-benzylpiperidin-4-yl)ethylamino]-4,6-dimethyl-1H-indole-2-carboxylic acid

3-[2-(1-benzylpiperidin-4-yl)ethylamino]-4,6-dimethyl-1H-indole-2-carboxylic acid (PubChem CID 151618191) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is 3-[2-(1-benzylpiperidin-4-yl)ethylamino]-4,6-dimethyl-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-(1-benzylpiperidin-4-yl)ethylamino]-4,6-dimethyl-1H-indole-2-carboxylic acid
PubChem CID151618191
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Name3-[2-(1-benzylpiperidin-4-yl)ethylamino]-4,6-dimethyl-1H-indole-2-carboxylic acid
SMILESCc1cc(C)c2c(NCCC3CCN(Cc4ccccc4)CC3)c(C(=O)O)[nH]c2c1
InChIInChI=1S/C25H31N3O2/c1-17-14-18(2)22-21(15-17)27-24(25(29)30)23(22)26-11-8-19-9-12-28(13-10-19)16-20-6-4-3-5-7-20/h3-7,14-15,19,26-27H,8-13,16H2,1-2H3,(H,29,30)
InChIKeyQNYREPMUDVTWHU-UHFFFAOYSA-N
XLogP5.20
TPSA68.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.54
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-[2-(1-benzylpiperidin-4-yl)ethylamino]-4,6-dimethyl-1H-indole-2-carboxylic acid with MolForge

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Related Compounds

N-[2-(1-benzylpiperidin-4-yl)ethyl]-6-(2,4,6-trimethylphenyl)pyridazin-3-amine
CID 10938587
1-benzyl-N-(2,4,6-trimethylphenyl)piperidine-4-carboxamide
CID 45013570
N-[2-(1-benzylpiperidin-4-yl)ethyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
CID 23474665
N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-(5-methyl-1H-indol-3-yl)acetamide
CID 143148058
4-[(4-benzylpiperidin-1-yl)methyl]-N-(2,4-dimethylphenyl)benzamide
CID 1364318
2-[1-[(3-chloro-5-methylphenyl)methyl]piperidin-4-yl]ethylcarbamic acid
CID 68846400
N-(1-benzylpiperidin-4-yl)-N'-(2-chloro-4,6-dimethylphenyl)oxamide
CID 108532245
N-[2-(1-benzylpiperidin-4-yl)ethyl]-5-fluoro-2-methylbenzenesulfonamide
CID 74227028
N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-methoxypiperidine-1-carboxamide
CID 121497141
3-[2-(1-benzylpiperidin-4-yl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 11646798
2-[4-[2-(1-benzylpiperidin-4-yl)ethylamino]-5,6-dimethyl-2-phenoxy-3-pyridinyl]-2-ethoxyacetamide
CID 154207635
N-(1-benzylpiperidin-4-yl)-2-(2,4,6-trimethylphenyl)sulfanylacetamide
CID 8682410

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-benzylpiperidin-4-yl)ethylamino]-4,6-dimethyl-1H-indole-2-carboxylic acid?
The IUPAC name of 3-[2-(1-benzylpiperidin-4-yl)ethylamino]-4,6-dimethyl-1H-indole-2-carboxylic acid (CID 151618191) is 3-[2-(1-benzylpiperidin-4-yl)ethylamino]-4,6-dimethyl-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-[2-(1-benzylpiperidin-4-yl)ethylamino]-4,6-dimethyl-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-[2-(1-benzylpiperidin-4-yl)ethylamino]-4,6-dimethyl-1H-indole-2-carboxylic acid is Cc1cc(C)c2c(NCCC3CCN(Cc4ccccc4)CC3)c(C(=O)O)[nH]c2c1.
What is the InChIKey of 3-[2-(1-benzylpiperidin-4-yl)ethylamino]-4,6-dimethyl-1H-indole-2-carboxylic acid?
The InChIKey is QNYREPMUDVTWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-17-14-18(2)22-21(15-17)27-24(25(29)30)23(22)26-11-8-19-9-12-28(13-10-19)16-20-6-4-3-5-7-20/h3-7,14-15,19,26-27H,8-13,16H2,1-2H3,(H,29,30).
What are the key properties of 3-[2-(1-benzylpiperidin-4-yl)ethylamino]-4,6-dimethyl-1H-indole-2-carboxylic acid?
3-[2-(1-benzylpiperidin-4-yl)ethylamino]-4,6-dimethyl-1H-indole-2-carboxylic acid has a molecular weight of 405.54 g/mol, XLogP of 5.20, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-benzylpiperidin-4-yl)ethylamino]-4,6-dimethyl-1H-indole-2-carboxylic acid is sourced from PubChem (CID 151618191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).