(3S)-1-[3-(1H-indol-3-yl)propanoyl]-N-[(2R)-4-phenylbutan-2-yl]piperidine-3-carboxamide

C27H33N3O2 — CID 40816519

IUPAC(3S)-1-[3-(1H-indol-3-yl)propanoyl]-N-[(2R)-4-phenylbutan-2-yl]piperidine-3-carboxamide
SMILESC[C@H](CCc1ccccc1)NC(=O)[C@H]1CCCN(C(=O)CCc2c[nH]c3ccccc23)C1
InChIInChI=1S/C27H33N3O2/c1-20(13-14-21-8-3-2-4-9-21)29-27(32)23-10-7-17-30(19-23)26(31)16-15-22-18-28-25-12-6-5-11-24(22)25/h2-6,8-9,11-12,18,20,23,28H,7,10,13-17,19H2,1H3,(H,29,32)/t20-,23+/m1/s1
InChIKeyQDNHCZWKKOXVHF-OFNKIYASSA-N
MW431.58 g/mol
LogP4.48
Rot. Bonds8

About (3S)-1-[3-(1H-indol-3-yl)propanoyl]-N-[(2R)-4-phenylbutan-2-yl]piperidine-3-carboxamide

(3S)-1-[3-(1H-indol-3-yl)propanoyl]-N-[(2R)-4-phenylbutan-2-yl]piperidine-3-carboxamide (PubChem CID 40816519) has the molecular formula C27H33N3O2 and a molecular weight of 431.58 g/mol. Its IUPAC name is (3S)-1-[3-(1H-indol-3-yl)propanoyl]-N-[(2R)-4-phenylbutan-2-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[3-(1H-indol-3-yl)propanoyl]-N-[(2R)-4-phenylbutan-2-yl]piperidine-3-carboxamide
PubChem CID40816519
Molecular FormulaC27H33N3O2
Molecular Weight431.58 g/mol
Exact Mass431.26
IUPAC Name(3S)-1-[3-(1H-indol-3-yl)propanoyl]-N-[(2R)-4-phenylbutan-2-yl]piperidine-3-carboxamide
SMILESC[C@H](CCc1ccccc1)NC(=O)[C@H]1CCCN(C(=O)CCc2c[nH]c3ccccc23)C1
InChIInChI=1S/C27H33N3O2/c1-20(13-14-21-8-3-2-4-9-21)29-27(32)23-10-7-17-30(19-23)26(31)16-15-22-18-28-25-12-6-5-11-24(22)25/h2-6,8-9,11-12,18,20,23,28H,7,10,13-17,19H2,1H3,(H,29,32)/t20-,23+/m1/s1
InChIKeyQDNHCZWKKOXVHF-OFNKIYASSA-N
XLogP4.48
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-1-[3-(1H-indol-3-yl)propanoyl]-N-[(2S)-4-phenylbutan-2-yl]piperidine-3-carboxamide
CID 40816516
(3R)-N-(2-fluorophenyl)-1-[3-(1H-indol-3-yl)propanoyl]piperidine-3-carboxamide
CID 41111390
(3R)-N-(3-acetylphenyl)-1-[3-(1H-indol-3-yl)propanoyl]piperidine-3-carboxamide
CID 41118360
(3S)-N-(3-chlorophenyl)-1-[3-(1H-indol-3-yl)propanoyl]piperidine-3-carboxamide
CID 41130807
N-[[1-[3-(1H-indol-3-yl)propanoyl]piperidin-3-yl]methyl]methanesulfonamide
CID 55663280
(3S)-1-(4-fluorobenzoyl)-N-[(2R)-4-phenylbutan-2-yl]piperidine-3-carboxamide
CID 39724050
(3R)-1-[2-(1H-indol-3-yl)acetyl]piperidine-3-carboxylic acid
CID 40816462
3-(1H-indol-3-yl)-1-[(3S)-3-(trifluoromethyl)piperidin-1-yl]propan-1-one
CID 41037215
(3S)-N-methyl-1-(3-phenylpropanoyl)piperidine-3-carboxamide
CID 154967020
2-[[1-(2,2-dimethylpropanoyl)piperidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 119201566
1-[3-(1H-indol-3-yl)propanoyl]-N-methylpiperidine-4-carboxamide
CID 30888669
3-(1H-indol-3-yl)-1-[3-(methoxymethyl)pyrrolidin-1-yl]propan-1-one
CID 64598046

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-(1H-indol-3-yl)propanoyl]-N-[(2R)-4-phenylbutan-2-yl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[3-(1H-indol-3-yl)propanoyl]-N-[(2R)-4-phenylbutan-2-yl]piperidine-3-carboxamide (CID 40816519) is (3S)-1-[3-(1H-indol-3-yl)propanoyl]-N-[(2R)-4-phenylbutan-2-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[3-(1H-indol-3-yl)propanoyl]-N-[(2R)-4-phenylbutan-2-yl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[3-(1H-indol-3-yl)propanoyl]-N-[(2R)-4-phenylbutan-2-yl]piperidine-3-carboxamide is C[C@H](CCc1ccccc1)NC(=O)[C@H]1CCCN(C(=O)CCc2c[nH]c3ccccc23)C1.
What is the InChIKey of (3S)-1-[3-(1H-indol-3-yl)propanoyl]-N-[(2R)-4-phenylbutan-2-yl]piperidine-3-carboxamide?
The InChIKey is QDNHCZWKKOXVHF-OFNKIYASSA-N. The full InChI is InChI=1S/C27H33N3O2/c1-20(13-14-21-8-3-2-4-9-21)29-27(32)23-10-7-17-30(19-23)26(31)16-15-22-18-28-25-12-6-5-11-24(22)25/h2-6,8-9,11-12,18,20,23,28H,7,10,13-17,19H2,1H3,(H,29,32)/t20-,23+/m1/s1.
What are the key properties of (3S)-1-[3-(1H-indol-3-yl)propanoyl]-N-[(2R)-4-phenylbutan-2-yl]piperidine-3-carboxamide?
(3S)-1-[3-(1H-indol-3-yl)propanoyl]-N-[(2R)-4-phenylbutan-2-yl]piperidine-3-carboxamide has a molecular weight of 431.58 g/mol, XLogP of 4.48, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[3-(1H-indol-3-yl)propanoyl]-N-[(2R)-4-phenylbutan-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 40816519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).