N-[(2S)-1-(benzimidazol-1-ylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-chlorobenzamide

C25H20ClN5O2 — CID 35983873

IUPACN-[(2S)-1-(benzimidazol-1-ylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-chlorobenzamide
SMILESO=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nn1cnc2ccccc21)c1ccccc1Cl
InChIInChI=1S/C25H20ClN5O2/c26-19-9-3-1-8-18(19)24(32)29-22(13-16-14-27-20-10-4-2-7-17(16)20)25(33)30-31-15-28-21-11-5-6-12-23(21)31/h1-12,14-15,22,27H,13H2,(H,29,32)(H,30,33)/t22-/m0/s1
InChIKeyMGXTXBWXPDIZFB-QFIPXVFZSA-N
MW457.92 g/mol
LogP4.28
Rot. Bonds6

About N-[(2S)-1-(benzimidazol-1-ylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-chlorobenzamide

N-[(2S)-1-(benzimidazol-1-ylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-chlorobenzamide (PubChem CID 35983873) has the molecular formula C25H20ClN5O2 and a molecular weight of 457.92 g/mol. Its IUPAC name is N-[(2S)-1-(benzimidazol-1-ylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-(benzimidazol-1-ylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-chlorobenzamide
PubChem CID35983873
Molecular FormulaC25H20ClN5O2
Molecular Weight457.92 g/mol
Exact Mass457.13
IUPAC NameN-[(2S)-1-(benzimidazol-1-ylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-chlorobenzamide
SMILESO=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nn1cnc2ccccc21)c1ccccc1Cl
InChIInChI=1S/C25H20ClN5O2/c26-19-9-3-1-8-18(19)24(32)29-22(13-16-14-27-20-10-4-2-7-17(16)20)25(33)30-31-15-28-21-11-5-6-12-23(21)31/h1-12,14-15,22,27H,13H2,(H,29,32)(H,30,33)/t22-/m0/s1
InChIKeyMGXTXBWXPDIZFB-QFIPXVFZSA-N
XLogP4.28
TPSA91.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.92
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 2304951
2-chloro-N-[1-(2-hydroxyethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide
CID 78783619
N-[1-(2-acetylhydrazinyl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-chlorobenzamide
CID 43011742
2-chloro-N-[3-(1H-indol-3-yl)-1-oxo-1-(1H-1,2,4-triazol-5-ylamino)propan-2-yl]benzamide
CID 42954280
2-chloro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pentylamino)propan-2-yl]benzamide
CID 2099194
2-chloro-N-[3-(1H-indol-3-yl)-1-oxo-1-(1,3,4-thiadiazol-2-ylamino)propan-2-yl]benzamide
CID 43045761
2-chloro-N-[1-(3-chloroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide
CID 24638904
2-chloro-N-[(2S)-3-(1H-indol-3-yl)-1-[2-(4-methylbenzoyl)hydrazinyl]-1-oxopropan-2-yl]benzamide
CID 24539135
2-chloro-N-[3-(1H-indol-3-yl)-1-(4-methylsulfanylanilino)-1-oxopropan-2-yl]benzamide
CID 46520929
N-[2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]ethyl]-2-chlorobenzamide
CID 46442024
methyl 4-[[2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]benzoate
CID 24639140
2-chloro-N-[1-[(2,5-dimethylfuran-3-yl)methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide
CID 86951550

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(benzimidazol-1-ylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-chlorobenzamide?
The IUPAC name of N-[(2S)-1-(benzimidazol-1-ylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-chlorobenzamide (CID 35983873) is N-[(2S)-1-(benzimidazol-1-ylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-chlorobenzamide.
What is the SMILES notation for N-[(2S)-1-(benzimidazol-1-ylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-chlorobenzamide?
The canonical SMILES for N-[(2S)-1-(benzimidazol-1-ylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-chlorobenzamide is O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nn1cnc2ccccc21)c1ccccc1Cl.
What is the InChIKey of N-[(2S)-1-(benzimidazol-1-ylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-chlorobenzamide?
The InChIKey is MGXTXBWXPDIZFB-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H20ClN5O2/c26-19-9-3-1-8-18(19)24(32)29-22(13-16-14-27-20-10-4-2-7-17(16)20)25(33)30-31-15-28-21-11-5-6-12-23(21)31/h1-12,14-15,22,27H,13H2,(H,29,32)(H,30,33)/t22-/m0/s1.
What are the key properties of N-[(2S)-1-(benzimidazol-1-ylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-chlorobenzamide?
N-[(2S)-1-(benzimidazol-1-ylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-chlorobenzamide has a molecular weight of 457.92 g/mol, XLogP of 4.28, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(benzimidazol-1-ylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-chlorobenzamide is sourced from PubChem (CID 35983873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).