4-chloro-N-[(2S)-1-[(2,5-dioxopyrrolidin-3-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide

C22H19ClN4O4 — CID 166356311

IUPAC4-chloro-N-[(2S)-1-[(2,5-dioxopyrrolidin-3-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide
SMILESO=C1CC(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(Cl)cc2)C(=O)N1
InChIInChI=1S/C22H19ClN4O4/c23-14-7-5-12(6-8-14)20(29)25-17(21(30)26-18-10-19(28)27-22(18)31)9-13-11-24-16-4-2-1-3-15(13)16/h1-8,11,17-18,24H,9-10H2,(H,25,29)(H,26,30)(H,27,28,31)/t17-,18?/m0/s1
InChIKeyYKPHGQJNOXDUCW-ZENAZSQFSA-N
MW438.87 g/mol
LogP1.69
Rot. Bonds6

About 4-chloro-N-[(2S)-1-[(2,5-dioxopyrrolidin-3-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide

4-chloro-N-[(2S)-1-[(2,5-dioxopyrrolidin-3-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide (PubChem CID 166356311) has the molecular formula C22H19ClN4O4 and a molecular weight of 438.87 g/mol. Its IUPAC name is 4-chloro-N-[(2S)-1-[(2,5-dioxopyrrolidin-3-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(2S)-1-[(2,5-dioxopyrrolidin-3-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide
PubChem CID166356311
Molecular FormulaC22H19ClN4O4
Molecular Weight438.87 g/mol
Exact Mass438.11
IUPAC Name4-chloro-N-[(2S)-1-[(2,5-dioxopyrrolidin-3-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide
SMILESO=C1CC(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(Cl)cc2)C(=O)N1
InChIInChI=1S/C22H19ClN4O4/c23-14-7-5-12(6-8-14)20(29)25-17(21(30)26-18-10-19(28)27-22(18)31)9-13-11-24-16-4-2-1-3-15(13)16/h1-8,11,17-18,24H,9-10H2,(H,25,29)(H,26,30)(H,27,28,31)/t17-,18?/m0/s1
InChIKeyYKPHGQJNOXDUCW-ZENAZSQFSA-N
XLogP1.69
TPSA120.16 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.87
LogP ≤ 51.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-N-(2,5-dioxopyrrolidin-3-yl)-3-(1H-indol-3-yl)propanamide
CID 167935031
N-[(2S)-1-(cyclopropylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-fluorobenzamide
CID 110286344
N-[(2S)-1-(cyclohexylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-fluorobenzamide
CID 26001788
N-[1-(1H-indol-3-yl)-3-oxobutan-2-yl]benzamide
CID 59929836
[2-(4-chlorophenyl)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 3515356
[2-(4-methylphenyl)-2-oxoethyl] (2R)-2-[(4-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 2105219
2-chloro-N-[(2S)-3-(1H-indol-3-yl)-1-[2-(4-methylbenzoyl)hydrazinyl]-1-oxopropan-2-yl]benzamide
CID 24539135
3-(1H-indol-3-yl)-2-[(2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)amino]propanoic acid
CID 119201550
(4-cyanophenyl)methyl 2-[(4-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 3406519
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 2362619
(2-chlorophenyl)methyl 2-benzamido-3-(1H-indol-3-yl)propanoate
CID 19003113
methyl 2-[(2,5-dichlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 75130384

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2S)-1-[(2,5-dioxopyrrolidin-3-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[(2S)-1-[(2,5-dioxopyrrolidin-3-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide (CID 166356311) is 4-chloro-N-[(2S)-1-[(2,5-dioxopyrrolidin-3-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[(2S)-1-[(2,5-dioxopyrrolidin-3-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[(2S)-1-[(2,5-dioxopyrrolidin-3-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide is O=C1CC(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(Cl)cc2)C(=O)N1.
What is the InChIKey of 4-chloro-N-[(2S)-1-[(2,5-dioxopyrrolidin-3-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide?
The InChIKey is YKPHGQJNOXDUCW-ZENAZSQFSA-N. The full InChI is InChI=1S/C22H19ClN4O4/c23-14-7-5-12(6-8-14)20(29)25-17(21(30)26-18-10-19(28)27-22(18)31)9-13-11-24-16-4-2-1-3-15(13)16/h1-8,11,17-18,24H,9-10H2,(H,25,29)(H,26,30)(H,27,28,31)/t17-,18?/m0/s1.
What are the key properties of 4-chloro-N-[(2S)-1-[(2,5-dioxopyrrolidin-3-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide?
4-chloro-N-[(2S)-1-[(2,5-dioxopyrrolidin-3-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide has a molecular weight of 438.87 g/mol, XLogP of 1.69, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2S)-1-[(2,5-dioxopyrrolidin-3-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 166356311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).