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

C20H18N4O3 — CID 4878293

IUPACmethyl 2-(3H-benzimidazole-5-carbonylamino)-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)C(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)
InChIKeyZGDRLZKEFONUBD-UHFFFAOYSA-N
MW362.39 g/mol
LogP2.56
Rot. Bonds5

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

methyl 2-(3H-benzimidazole-5-carbonylamino)-3-(1H-indol-3-yl)propanoate (PubChem CID 4878293) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is methyl 2-(3H-benzimidazole-5-carbonylamino)-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-(3H-benzimidazole-5-carbonylamino)-3-(1H-indol-3-yl)propanoate
PubChem CID4878293
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC Namemethyl 2-(3H-benzimidazole-5-carbonylamino)-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)C(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)
InChIKeyZGDRLZKEFONUBD-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3H-benzimidazole-5-carbonylamino)-3-(1H-indol-3-yl)propanoate?
The IUPAC name of methyl 2-(3H-benzimidazole-5-carbonylamino)-3-(1H-indol-3-yl)propanoate (CID 4878293) is methyl 2-(3H-benzimidazole-5-carbonylamino)-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for methyl 2-(3H-benzimidazole-5-carbonylamino)-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for methyl 2-(3H-benzimidazole-5-carbonylamino)-3-(1H-indol-3-yl)propanoate is COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccc2nc[nH]c2c1.
What is the InChIKey of methyl 2-(3H-benzimidazole-5-carbonylamino)-3-(1H-indol-3-yl)propanoate?
The InChIKey is ZGDRLZKEFONUBD-UHFFFAOYSA-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).
What are the key properties of methyl 2-(3H-benzimidazole-5-carbonylamino)-3-(1H-indol-3-yl)propanoate?
methyl 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 2-(3H-benzimidazole-5-carbonylamino)-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 4878293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).