5-(4-benzylpiperidine-1-carbonyl)-1H-indole-3-carboxylic acid;1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]ethanone

C45H46N4O5 — CID 91159895

IUPAC5-(4-benzylpiperidine-1-carbonyl)-1H-indole-3-carboxylic acid;1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]ethanone
SMILESCC(=O)c1c[nH]c2ccc(C(=O)N3CCC(Cc4ccccc4)CC3)cc12.O=C(O)c1c[nH]c2ccc(C(=O)N3CCC(Cc4ccccc4)CC3)cc12
InChIInChI=1S/C23H24N2O2.C22H22N2O3/c1-16(26)21-15-24-22-8-7-19(14-20(21)22)23(27)25-11-9-18(10-12-25)13-17-5-3-2-4-6-17;25-21(17-6-7-20-18(13-17)19(14-23-20)22(26)27)24-10-8-16(9-11-24)12-15-4-2-1-3-5-15/h2-8,14-15,18,24H,9-13H2,1H3;1-7,13-14,16,23H,8-12H2,(H,26,27)
InChIKeyVNVRBWLQJFAFNZ-UHFFFAOYSA-N
MW722.89 g/mol
LogP8.43
Rot. Bonds8

About 5-(4-benzylpiperidine-1-carbonyl)-1H-indole-3-carboxylic acid;1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]ethanone

5-(4-benzylpiperidine-1-carbonyl)-1H-indole-3-carboxylic acid;1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]ethanone (PubChem CID 91159895) has the molecular formula C45H46N4O5 and a molecular weight of 722.89 g/mol. Its IUPAC name is 5-(4-benzylpiperidine-1-carbonyl)-1H-indole-3-carboxylic acid;1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]ethanone.

Molecular Properties

Compound Name5-(4-benzylpiperidine-1-carbonyl)-1H-indole-3-carboxylic acid;1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]ethanone
PubChem CID91159895
Molecular FormulaC45H46N4O5
Molecular Weight722.89 g/mol
Exact Mass722.35
IUPAC Name5-(4-benzylpiperidine-1-carbonyl)-1H-indole-3-carboxylic acid;1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]ethanone
SMILESCC(=O)c1c[nH]c2ccc(C(=O)N3CCC(Cc4ccccc4)CC3)cc12.O=C(O)c1c[nH]c2ccc(C(=O)N3CCC(Cc4ccccc4)CC3)cc12
InChIInChI=1S/C23H24N2O2.C22H22N2O3/c1-16(26)21-15-24-22-8-7-19(14-20(21)22)23(27)25-11-9-18(10-12-25)13-17-5-3-2-4-6-17;25-21(17-6-7-20-18(13-17)19(14-23-20)22(26)27)24-10-8-16(9-11-24)12-15-4-2-1-3-5-15/h2-8,14-15,18,24H,9-13H2,1H3;1-7,13-14,16,23H,8-12H2,(H,26,27)
InChIKeyVNVRBWLQJFAFNZ-UHFFFAOYSA-N
XLogP8.43
TPSA126.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.89
LogP ≤ 58.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3Z)-2-oxo-3-({4-oxo-2H,4H,5H,6H,7H-pyrrolo[3,4-c]pyridin-1-yl}methylidene)-2,3-dihydro-1H-indole-5-carboxylic acid
CID 5331098
3-[4-(4-Phenyl-piperidin-1-yl)-butyl]-1H-indole-5-carboxylic acid
CID 11326368
3-[2-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-oxo-acetyl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
CID 59693821
2-[4-[[2,3-Dimethyl-5-(pyridin-3-ylmethylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid
CID 122179686
3-[(1-Acetylindole-3-carbonyl)amino]-5-(1-methylindazol-5-yl)benzoic acid
CID 141736374
4-(2-{(S)-2-[5-[2-(2-Aza-bicyclo[2.2.2]oct-2-yl)-1,1-dimethyl-2-oxo-ethyl]-2-(3,5-dimethyl-phenyl)-1H-indol-3-yl]-propylamino}-ethyl)-pyridine-2-carboxylic acid
CID 44341186
3-[4-[3-[2-(methylamino)ethyl]indol-1-yl]-2,5-dioxopyrrol-3-yl]-1H-indole-5-carboxylic acid
CID 44453259
2-[4-[2-acetamido-3-[[5-[[carboxy(1H-indol-3-yl)methyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid
CID 45268692
[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1H-indol-5-yl)methanone
CID 54580228
5-[(Z)-[6-[3-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]anilino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid
CID 70692373
methyl 3-[4-[4-[4-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carboxylate
CID 166631687
3-[(1-Acetylindole-3-carbonyl)amino]-5-phenylbenzoic acid
CID 141736322

Frequently Asked Questions

What is the IUPAC name of 5-(4-benzylpiperidine-1-carbonyl)-1H-indole-3-carboxylic acid;1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]ethanone?
The IUPAC name of 5-(4-benzylpiperidine-1-carbonyl)-1H-indole-3-carboxylic acid;1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]ethanone (CID 91159895) is 5-(4-benzylpiperidine-1-carbonyl)-1H-indole-3-carboxylic acid;1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]ethanone.
What is the SMILES notation for 5-(4-benzylpiperidine-1-carbonyl)-1H-indole-3-carboxylic acid;1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]ethanone?
The canonical SMILES for 5-(4-benzylpiperidine-1-carbonyl)-1H-indole-3-carboxylic acid;1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]ethanone is CC(=O)c1c[nH]c2ccc(C(=O)N3CCC(Cc4ccccc4)CC3)cc12.O=C(O)c1c[nH]c2ccc(C(=O)N3CCC(Cc4ccccc4)CC3)cc12.
What is the InChIKey of 5-(4-benzylpiperidine-1-carbonyl)-1H-indole-3-carboxylic acid;1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]ethanone?
The InChIKey is VNVRBWLQJFAFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O2.C22H22N2O3/c1-16(26)21-15-24-22-8-7-19(14-20(21)22)23(27)25-11-9-18(10-12-25)13-17-5-3-2-4-6-17;25-21(17-6-7-20-18(13-17)19(14-23-20)22(26)27)24-10-8-16(9-11-24)12-15-4-2-1-3-5-15/h2-8,14-15,18,24H,9-13H2,1H3;1-7,13-14,16,23H,8-12H2,(H,26,27).
What are the key properties of 5-(4-benzylpiperidine-1-carbonyl)-1H-indole-3-carboxylic acid;1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]ethanone?
5-(4-benzylpiperidine-1-carbonyl)-1H-indole-3-carboxylic acid;1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]ethanone has a molecular weight of 722.89 g/mol, XLogP of 8.43, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-benzylpiperidine-1-carbonyl)-1H-indole-3-carboxylic acid;1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]ethanone is sourced from PubChem (CID 91159895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).