5-chloro-N-[(2S,3R)-4-[2-(dimethylamino)ethyl-methylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide

C24H29ClN4O3 — CID 91381965

IUPAC5-chloro-N-[(2S,3R)-4-[2-(dimethylamino)ethyl-methylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide
SMILESCN(C)CCN(C)C(=O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2cc(Cl)ccc2[nH]1
InChIInChI=1S/C24H29ClN4O3/c1-28(2)11-12-29(3)24(32)22(30)20(13-16-7-5-4-6-8-16)27-23(31)21-15-17-14-18(25)9-10-19(17)26-21/h4-10,14-15,20,22,26,30H,11-13H2,1-3H3,(H,27,31)/t20-,22+/m0/s1
InChIKeyOJYRKJZWLAZXNX-RBBKRZOGSA-N
MW456.97 g/mol
LogP2.54
Rot. Bonds9

About 5-chloro-N-[(2S,3R)-4-[2-(dimethylamino)ethyl-methylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide

5-chloro-N-[(2S,3R)-4-[2-(dimethylamino)ethyl-methylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide (PubChem CID 91381965) has the molecular formula C24H29ClN4O3 and a molecular weight of 456.97 g/mol. Its IUPAC name is 5-chloro-N-[(2S,3R)-4-[2-(dimethylamino)ethyl-methylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(2S,3R)-4-[2-(dimethylamino)ethyl-methylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide
PubChem CID91381965
Molecular FormulaC24H29ClN4O3
Molecular Weight456.97 g/mol
Exact Mass456.19
IUPAC Name5-chloro-N-[(2S,3R)-4-[2-(dimethylamino)ethyl-methylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide
SMILESCN(C)CCN(C)C(=O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2cc(Cl)ccc2[nH]1
InChIInChI=1S/C24H29ClN4O3/c1-28(2)11-12-29(3)24(32)22(30)20(13-16-7-5-4-6-8-16)27-23(31)21-15-17-14-18(25)9-10-19(17)26-21/h4-10,14-15,20,22,26,30H,11-13H2,1-3H3,(H,27,31)/t20-,22+/m0/s1
InChIKeyOJYRKJZWLAZXNX-RBBKRZOGSA-N
XLogP2.54
TPSA88.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.97
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-N-[(2S,3R)-3-hydroxy-4-[methyl(2-pyridin-2-ylethyl)amino]-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide
CID 10300097
(2S,3R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-2-hydroxy-4-phenylbutanoic acid
CID 10809326
methyl (2R,3S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-2-hydroxy-4-phenylbutanoate
CID 10524239
5-chloro-N-[(2S,3R)-4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide;5-chloro-N-[(2S,3R)-3-hydroxy-4-[methoxy(methyl)amino]-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide
CID 158609195
5-chloro-N-[(3R)-4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide
CID 56993696
5-chloro-N-[(2S,3R)-4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide;ethanol;molecular hydrogen
CID 161433311
3-[(5-chloro-1H-indole-2-carbonyl)amino]-2-hydroxypentanoic acid
CID 20627086
methyl (2S)-2-amino-3-phenylpropanoate;methyl (2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-phenylpropanoate;hydrochloride
CID 67759859
5-chloro-N-[(1S)-1-phenylethyl]-1H-indole-2-carboxamide
CID 7323927
5-chloro-N-[1-oxo-3-phenyl-1-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]propan-2-yl]-1H-indole-2-carboxamide
CID 54053006
N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]-5-methyl-1H-indole-2-carboxamide
CID 57291957
5-chloro-N-[(2R,3R)-3-hydroxy-4-(2-hydroxyethylamino)-4-oxo-1-phenylbutan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 59753621

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2S,3R)-4-[2-(dimethylamino)ethyl-methylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide?
The IUPAC name of 5-chloro-N-[(2S,3R)-4-[2-(dimethylamino)ethyl-methylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide (CID 91381965) is 5-chloro-N-[(2S,3R)-4-[2-(dimethylamino)ethyl-methylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(2S,3R)-4-[2-(dimethylamino)ethyl-methylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(2S,3R)-4-[2-(dimethylamino)ethyl-methylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide is CN(C)CCN(C)C(=O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2cc(Cl)ccc2[nH]1.
What is the InChIKey of 5-chloro-N-[(2S,3R)-4-[2-(dimethylamino)ethyl-methylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide?
The InChIKey is OJYRKJZWLAZXNX-RBBKRZOGSA-N. The full InChI is InChI=1S/C24H29ClN4O3/c1-28(2)11-12-29(3)24(32)22(30)20(13-16-7-5-4-6-8-16)27-23(31)21-15-17-14-18(25)9-10-19(17)26-21/h4-10,14-15,20,22,26,30H,11-13H2,1-3H3,(H,27,31)/t20-,22+/m0/s1.
What are the key properties of 5-chloro-N-[(2S,3R)-4-[2-(dimethylamino)ethyl-methylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide?
5-chloro-N-[(2S,3R)-4-[2-(dimethylamino)ethyl-methylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide has a molecular weight of 456.97 g/mol, XLogP of 2.54, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2S,3R)-4-[2-(dimethylamino)ethyl-methylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 91381965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).