methyl (2S)-2-(3H-benzimidazole-5-carbonylamino)-3-(1H-indol-3-yl)propanoate

C20H18N4O3 — CID 2451124

IUPACmethyl (2S)-2-(3H-benzimidazole-5-carbonylamino)-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C20H18N4O3/c1-27-20(26)18(9-13-10-21-15-5-3-2-4-14(13)15)24-19(25)12-6-7-16-17(8-12)23-11-22-16/h2-8,10-11,18,21H,9H2,1H3,(H,22,23)(H,24,25)/t18-/m0/s1
InChIKeyZGDRLZKEFONUBD-SFHVURJKSA-N
MW362.39 g/mol
LogP2.56
Rot. Bonds5

About methyl (2S)-2-(3H-benzimidazole-5-carbonylamino)-3-(1H-indol-3-yl)propanoate

methyl (2S)-2-(3H-benzimidazole-5-carbonylamino)-3-(1H-indol-3-yl)propanoate (PubChem CID 2451124) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is methyl (2S)-2-(3H-benzimidazole-5-carbonylamino)-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(3H-benzimidazole-5-carbonylamino)-3-(1H-indol-3-yl)propanoate
PubChem CID2451124
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC Namemethyl (2S)-2-(3H-benzimidazole-5-carbonylamino)-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C20H18N4O3/c1-27-20(26)18(9-13-10-21-15-5-3-2-4-14(13)15)24-19(25)12-6-7-16-17(8-12)23-11-22-16/h2-8,10-11,18,21H,9H2,1H3,(H,22,23)(H,24,25)/t18-/m0/s1
InChIKeyZGDRLZKEFONUBD-SFHVURJKSA-N
XLogP2.56
TPSA99.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate
CID 644217
methyl (2S)-3-(1H-indol-3-yl)-2-[(4-phenylbenzoyl)amino]propanoate
CID 7036310
methyl 2-[(4-aminobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 22418639
methyl (2S)-2-[[2,3-bis(4-fluorophenyl)quinoxaline-6-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
CID 5276821
methyl (2R)-2-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 7613365
methyl (2S)-2-[[3-acetyloxy-5-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 11146575
methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
CID 7018187
methyl (2R)-3-(1H-indol-3-yl)-2-[(1-methylpyrazole-4-carbonyl)amino]propanoate
CID 18086563
methyl (2R)-3-(1H-indol-3-yl)-2-[[(2S)-2-[(3-methylbenzoyl)amino]propanoyl]amino]propanoate
CID 9404699
(2S)-2-[[3-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]carbamoyl]benzoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 6999230
methyl 3-(1H-indol-3-yl)-2-[(4-oxo-4-phenylbutanoyl)amino]propanoate
CID 14331853
N-[1-(1H-indol-3-yl)-3-oxobutan-2-yl]benzamide
CID 59929836

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(3H-benzimidazole-5-carbonylamino)-3-(1H-indol-3-yl)propanoate?
The IUPAC name of methyl (2S)-2-(3H-benzimidazole-5-carbonylamino)-3-(1H-indol-3-yl)propanoate (CID 2451124) is methyl (2S)-2-(3H-benzimidazole-5-carbonylamino)-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-(3H-benzimidazole-5-carbonylamino)-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for methyl (2S)-2-(3H-benzimidazole-5-carbonylamino)-3-(1H-indol-3-yl)propanoate is COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc2nc[nH]c2c1.
What is the InChIKey of methyl (2S)-2-(3H-benzimidazole-5-carbonylamino)-3-(1H-indol-3-yl)propanoate?
The InChIKey is ZGDRLZKEFONUBD-SFHVURJKSA-N. The full InChI is InChI=1S/C20H18N4O3/c1-27-20(26)18(9-13-10-21-15-5-3-2-4-14(13)15)24-19(25)12-6-7-16-17(8-12)23-11-22-16/h2-8,10-11,18,21H,9H2,1H3,(H,22,23)(H,24,25)/t18-/m0/s1.
What are the key properties of methyl (2S)-2-(3H-benzimidazole-5-carbonylamino)-3-(1H-indol-3-yl)propanoate?
methyl (2S)-2-(3H-benzimidazole-5-carbonylamino)-3-(1H-indol-3-yl)propanoate has a molecular weight of 362.39 g/mol, XLogP of 2.56, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(3H-benzimidazole-5-carbonylamino)-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 2451124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).