5-chloro-N-[(2S)-1-oxo-1-(3-oxopiperazin-1-yl)-3-phenylpropan-2-yl]-1H-indole-2-carboxamide

C22H21ClN4O3 — CID 20679219

IUPAC5-chloro-N-[(2S)-1-oxo-1-(3-oxopiperazin-1-yl)-3-phenylpropan-2-yl]-1H-indole-2-carboxamide
SMILESO=C1CN(C(=O)[C@H](Cc2ccccc2)NC(=O)c2cc3cc(Cl)ccc3[nH]2)CCN1
InChIInChI=1S/C22H21ClN4O3/c23-16-6-7-17-15(11-16)12-18(25-17)21(29)26-19(10-14-4-2-1-3-5-14)22(30)27-9-8-24-20(28)13-27/h1-7,11-12,19,25H,8-10,13H2,(H,24,28)(H,26,29)/t19-/m0/s1
InChIKeyRUBRADMHBVDAGQ-IBGZPJMESA-N
MW424.89 g/mol
LogP2.12
Rot. Bonds5

About 5-chloro-N-[(2S)-1-oxo-1-(3-oxopiperazin-1-yl)-3-phenylpropan-2-yl]-1H-indole-2-carboxamide

5-chloro-N-[(2S)-1-oxo-1-(3-oxopiperazin-1-yl)-3-phenylpropan-2-yl]-1H-indole-2-carboxamide (PubChem CID 20679219) has the molecular formula C22H21ClN4O3 and a molecular weight of 424.89 g/mol. Its IUPAC name is 5-chloro-N-[(2S)-1-oxo-1-(3-oxopiperazin-1-yl)-3-phenylpropan-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(2S)-1-oxo-1-(3-oxopiperazin-1-yl)-3-phenylpropan-2-yl]-1H-indole-2-carboxamide
PubChem CID20679219
Molecular FormulaC22H21ClN4O3
Molecular Weight424.89 g/mol
Exact Mass424.13
IUPAC Name5-chloro-N-[(2S)-1-oxo-1-(3-oxopiperazin-1-yl)-3-phenylpropan-2-yl]-1H-indole-2-carboxamide
SMILESO=C1CN(C(=O)[C@H](Cc2ccccc2)NC(=O)c2cc3cc(Cl)ccc3[nH]2)CCN1
InChIInChI=1S/C22H21ClN4O3/c23-16-6-7-17-15(11-16)12-18(25-17)21(29)26-19(10-14-4-2-1-3-5-14)22(30)27-9-8-24-20(28)13-27/h1-7,11-12,19,25H,8-10,13H2,(H,24,28)(H,26,29)/t19-/m0/s1
InChIKeyRUBRADMHBVDAGQ-IBGZPJMESA-N
XLogP2.12
TPSA94.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.89
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

sodium 1-[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-phenylpropanoyl]azetidine-3-carboxylate
CID 70097424
5-chloro-N-[(2S)-1-(4-hydroxy-2-iminopiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide
CID 159864794
5-chloro-N-[(2S)-1-oxo-3-phenyl-1-(pyridin-2-ylamino)propan-2-yl]-1H-indole-2-carboxamide
CID 71540036
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
(2S,3R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-2-hydroxy-4-phenylbutanoic acid
CID 10809326
methyl (2S)-2-amino-3-phenylpropanoate;methyl (2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-phenylpropanoate;hydrochloride
CID 67759859
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
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
methyl (2R,3S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-2-hydroxy-4-phenylbutanoate
CID 10524239
2,4-dichloro-N-[4-methyl-1-oxo-1-(3-oxopiperazin-1-yl)pentan-2-yl]benzamide
CID 42910019
5-chloro-N-[3-(5-chloro-2-pyridinyl)-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-1H-indole-2-carboxamide
CID 168922734
5-fluoro-N-[(2S)-3-(4-fluorophenyl)-1-morpholin-4-yl-1-oxopropan-2-yl]-1H-indole-2-carboxamide
CID 57312076

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2S)-1-oxo-1-(3-oxopiperazin-1-yl)-3-phenylpropan-2-yl]-1H-indole-2-carboxamide?
The IUPAC name of 5-chloro-N-[(2S)-1-oxo-1-(3-oxopiperazin-1-yl)-3-phenylpropan-2-yl]-1H-indole-2-carboxamide (CID 20679219) is 5-chloro-N-[(2S)-1-oxo-1-(3-oxopiperazin-1-yl)-3-phenylpropan-2-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(2S)-1-oxo-1-(3-oxopiperazin-1-yl)-3-phenylpropan-2-yl]-1H-indole-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(2S)-1-oxo-1-(3-oxopiperazin-1-yl)-3-phenylpropan-2-yl]-1H-indole-2-carboxamide is O=C1CN(C(=O)[C@H](Cc2ccccc2)NC(=O)c2cc3cc(Cl)ccc3[nH]2)CCN1.
What is the InChIKey of 5-chloro-N-[(2S)-1-oxo-1-(3-oxopiperazin-1-yl)-3-phenylpropan-2-yl]-1H-indole-2-carboxamide?
The InChIKey is RUBRADMHBVDAGQ-IBGZPJMESA-N. The full InChI is InChI=1S/C22H21ClN4O3/c23-16-6-7-17-15(11-16)12-18(25-17)21(29)26-19(10-14-4-2-1-3-5-14)22(30)27-9-8-24-20(28)13-27/h1-7,11-12,19,25H,8-10,13H2,(H,24,28)(H,26,29)/t19-/m0/s1.
What are the key properties of 5-chloro-N-[(2S)-1-oxo-1-(3-oxopiperazin-1-yl)-3-phenylpropan-2-yl]-1H-indole-2-carboxamide?
5-chloro-N-[(2S)-1-oxo-1-(3-oxopiperazin-1-yl)-3-phenylpropan-2-yl]-1H-indole-2-carboxamide has a molecular weight of 424.89 g/mol, XLogP of 2.12, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2S)-1-oxo-1-(3-oxopiperazin-1-yl)-3-phenylpropan-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 20679219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).