methyl (2R,3S)-3-(1H-indol-3-yl)-2-[(4-phenylpiperidine-1-carbonyl)amino]butanoate

C25H29N3O3 — CID 58723973

IUPACmethyl (2R,3S)-3-(1H-indol-3-yl)-2-[(4-phenylpiperidine-1-carbonyl)amino]butanoate
SMILESCOC(=O)[C@H](NC(=O)N1CCC(c2ccccc2)CC1)[C@@H](C)c1c[nH]c2ccccc12
InChIInChI=1S/C25H29N3O3/c1-17(21-16-26-22-11-7-6-10-20(21)22)23(24(29)31-2)27-25(30)28-14-12-19(13-15-28)18-8-4-3-5-9-18/h3-11,16-17,19,23,26H,12-15H2,1-2H3,(H,27,30)/t17-,23+/m0/s1
InChIKeyFRKHEBGCIZGMQP-GAJHUEQPSA-N
MW419.53 g/mol
LogP4.40
Rot. Bonds5

About methyl (2R,3S)-3-(1H-indol-3-yl)-2-[(4-phenylpiperidine-1-carbonyl)amino]butanoate

methyl (2R,3S)-3-(1H-indol-3-yl)-2-[(4-phenylpiperidine-1-carbonyl)amino]butanoate (PubChem CID 58723973) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is methyl (2R,3S)-3-(1H-indol-3-yl)-2-[(4-phenylpiperidine-1-carbonyl)amino]butanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-(1H-indol-3-yl)-2-[(4-phenylpiperidine-1-carbonyl)amino]butanoate
PubChem CID58723973
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Namemethyl (2R,3S)-3-(1H-indol-3-yl)-2-[(4-phenylpiperidine-1-carbonyl)amino]butanoate
SMILESCOC(=O)[C@H](NC(=O)N1CCC(c2ccccc2)CC1)[C@@H](C)c1c[nH]c2ccccc12
InChIInChI=1S/C25H29N3O3/c1-17(21-16-26-22-11-7-6-10-20(21)22)23(24(29)31-2)27-25(30)28-14-12-19(13-15-28)18-8-4-3-5-9-18/h3-11,16-17,19,23,26H,12-15H2,1-2H3,(H,27,30)/t17-,23+/m0/s1
InChIKeyFRKHEBGCIZGMQP-GAJHUEQPSA-N
XLogP4.40
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2R,3S)-2-[[4-(4-fluorophenyl)piperidine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate
CID 58723715
methyl (2R,3S)-2-[[4-(4-fluorophenoxy)piperidine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate
CID 58723676
N-[(2R,3S)-3-(1H-indol-3-yl)-1-(3-methylanilino)-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide
CID 173203005
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-[[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]amino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide
CID 58724106
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-(cyclopropylmethyl)piperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate
CID 58723899
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)-3-(1H-indol-3-yl)-1-[3-(morpholin-4-ylmethyl)anilino]-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide
CID 58723991
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 methyl (2R,3S)-3-(1H-indol-3-yl)-2-[(4-phenylpiperidine-1-carbonyl)amino]butanoate?
The IUPAC name of methyl (2R,3S)-3-(1H-indol-3-yl)-2-[(4-phenylpiperidine-1-carbonyl)amino]butanoate (CID 58723973) is methyl (2R,3S)-3-(1H-indol-3-yl)-2-[(4-phenylpiperidine-1-carbonyl)amino]butanoate.
What is the SMILES notation for methyl (2R,3S)-3-(1H-indol-3-yl)-2-[(4-phenylpiperidine-1-carbonyl)amino]butanoate?
The canonical SMILES for methyl (2R,3S)-3-(1H-indol-3-yl)-2-[(4-phenylpiperidine-1-carbonyl)amino]butanoate is COC(=O)[C@H](NC(=O)N1CCC(c2ccccc2)CC1)[C@@H](C)c1c[nH]c2ccccc12.
What is the InChIKey of methyl (2R,3S)-3-(1H-indol-3-yl)-2-[(4-phenylpiperidine-1-carbonyl)amino]butanoate?
The InChIKey is FRKHEBGCIZGMQP-GAJHUEQPSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-17(21-16-26-22-11-7-6-10-20(21)22)23(24(29)31-2)27-25(30)28-14-12-19(13-15-28)18-8-4-3-5-9-18/h3-11,16-17,19,23,26H,12-15H2,1-2H3,(H,27,30)/t17-,23+/m0/s1.
What are the key properties of methyl (2R,3S)-3-(1H-indol-3-yl)-2-[(4-phenylpiperidine-1-carbonyl)amino]butanoate?
methyl (2R,3S)-3-(1H-indol-3-yl)-2-[(4-phenylpiperidine-1-carbonyl)amino]butanoate has a molecular weight of 419.53 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-(1H-indol-3-yl)-2-[(4-phenylpiperidine-1-carbonyl)amino]butanoate is sourced from PubChem (CID 58723973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).