N-[(2R,3S)-3-(1H-indol-3-yl)-1-(3-methylanilino)-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide

C31H34N4O2 — CID 173203005

IUPACN-[(2R,3S)-3-(1H-indol-3-yl)-1-(3-methylanilino)-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide
SMILESCc1cccc(NC(=O)[C@H](NC(=O)N2CCC(c3ccccc3)CC2)[C@@H](C)c2c[nH]c3ccccc23)c1
InChIInChI=1S/C31H34N4O2/c1-21-9-8-12-25(19-21)33-30(36)29(22(2)27-20-32-28-14-7-6-13-26(27)28)34-31(37)35-17-15-24(16-18-35)23-10-4-3-5-11-23/h3-14,19-20,22,24,29,32H,15-18H2,1-2H3,(H,33,36)(H,34,37)/t22-,29+/m0/s1
InChIKeyDPVYKEGFAFQHKE-PZGXJGMVSA-N
MW494.64 g/mol
LogP6.18
Rot. Bonds6

About N-[(2R,3S)-3-(1H-indol-3-yl)-1-(3-methylanilino)-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide

N-[(2R,3S)-3-(1H-indol-3-yl)-1-(3-methylanilino)-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide (PubChem CID 173203005) has the molecular formula C31H34N4O2 and a molecular weight of 494.64 g/mol. Its IUPAC name is N-[(2R,3S)-3-(1H-indol-3-yl)-1-(3-methylanilino)-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide.

Molecular Properties

Compound NameN-[(2R,3S)-3-(1H-indol-3-yl)-1-(3-methylanilino)-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide
PubChem CID173203005
Molecular FormulaC31H34N4O2
Molecular Weight494.64 g/mol
Exact Mass494.27
IUPAC NameN-[(2R,3S)-3-(1H-indol-3-yl)-1-(3-methylanilino)-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide
SMILESCc1cccc(NC(=O)[C@H](NC(=O)N2CCC(c3ccccc3)CC2)[C@@H](C)c2c[nH]c3ccccc23)c1
InChIInChI=1S/C31H34N4O2/c1-21-9-8-12-25(19-21)33-30(36)29(22(2)27-20-32-28-14-7-6-13-26(27)28)34-31(37)35-17-15-24(16-18-35)23-10-4-3-5-11-23/h3-14,19-20,22,24,29,32H,15-18H2,1-2H3,(H,33,36)(H,34,37)/t22-,29+/m0/s1
InChIKeyDPVYKEGFAFQHKE-PZGXJGMVSA-N
XLogP6.18
TPSA77.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.64
LogP ≤ 56.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2R,3S)-3-(1H-indol-3-yl)-1-[3-(morpholin-4-ylmethyl)anilino]-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide
CID 58723991
methyl (2R,3S)-3-(1H-indol-3-yl)-2-[(4-phenylpiperidine-1-carbonyl)amino]butanoate
CID 58723973
4-N-[(2R,3S)-1-[3-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-1-N-phenylpiperazine-1,4-dicarboxamide
CID 58724099
N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-(dimethylcarbamoyl)anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide
CID 58723823
N-[(2R,3S)-1-[2-acetyl-5-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide
CID 58724101
N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-(trifluoromethyl)anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide
CID 58723748
N-[(2R,3S)-1-[[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]amino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide
CID 58724106
methyl 4-[(dimethylamino)methyl]-2-[[(2R,3S)-3-(1H-indol-3-yl)-2-[(4-phenylpiperidine-1-carbonyl)amino]butanoyl]amino]benzoate
CID 58723578
N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-(2-methoxyethoxy)anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide
CID 58723929
ethyl (2R,3S)-2-[[4-(4-fluorophenyl)piperidine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate
CID 58723715
4-(2-chlorophenyl)-N-[(2R,3S)-1-[3-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperazine-1-carboxamide
CID 58724054
N-[(2R,3R)-1-[[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]amino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenyl)piperidine-1-carboxamide
CID 87909418

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-3-(1H-indol-3-yl)-1-(3-methylanilino)-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide?
The IUPAC name of N-[(2R,3S)-3-(1H-indol-3-yl)-1-(3-methylanilino)-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide (CID 173203005) is N-[(2R,3S)-3-(1H-indol-3-yl)-1-(3-methylanilino)-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide.
What is the SMILES notation for N-[(2R,3S)-3-(1H-indol-3-yl)-1-(3-methylanilino)-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide?
The canonical SMILES for N-[(2R,3S)-3-(1H-indol-3-yl)-1-(3-methylanilino)-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide is Cc1cccc(NC(=O)[C@H](NC(=O)N2CCC(c3ccccc3)CC2)[C@@H](C)c2c[nH]c3ccccc23)c1.
What is the InChIKey of N-[(2R,3S)-3-(1H-indol-3-yl)-1-(3-methylanilino)-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide?
The InChIKey is DPVYKEGFAFQHKE-PZGXJGMVSA-N. The full InChI is InChI=1S/C31H34N4O2/c1-21-9-8-12-25(19-21)33-30(36)29(22(2)27-20-32-28-14-7-6-13-26(27)28)34-31(37)35-17-15-24(16-18-35)23-10-4-3-5-11-23/h3-14,19-20,22,24,29,32H,15-18H2,1-2H3,(H,33,36)(H,34,37)/t22-,29+/m0/s1.
What are the key properties of N-[(2R,3S)-3-(1H-indol-3-yl)-1-(3-methylanilino)-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide?
N-[(2R,3S)-3-(1H-indol-3-yl)-1-(3-methylanilino)-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide has a molecular weight of 494.64 g/mol, XLogP of 6.18, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-3-(1H-indol-3-yl)-1-(3-methylanilino)-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide is sourced from PubChem (CID 173203005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).