1-benzyl-N-[3-(1H-indazol-6-ylamino)-3-oxopropyl]benzimidazole-2-carboxamide

C25H22N6O2 — CID 44579849

IUPAC1-benzyl-N-[3-(1H-indazol-6-ylamino)-3-oxopropyl]benzimidazole-2-carboxamide
SMILESO=C(CCNC(=O)c1nc2ccccc2n1Cc1ccccc1)Nc1ccc2cn[nH]c2c1
InChIInChI=1S/C25H22N6O2/c32-23(28-19-11-10-18-15-27-30-21(18)14-19)12-13-26-25(33)24-29-20-8-4-5-9-22(20)31(24)16-17-6-2-1-3-7-17/h1-11,14-15H,12-13,16H2,(H,26,33)(H,27,30)(H,28,32)
InChIKeyWGNIFJICFCFWKC-UHFFFAOYSA-N
MW438.49 g/mol
LogP3.72
Rot. Bonds7

About 1-benzyl-N-[3-(1H-indazol-6-ylamino)-3-oxopropyl]benzimidazole-2-carboxamide

1-benzyl-N-[3-(1H-indazol-6-ylamino)-3-oxopropyl]benzimidazole-2-carboxamide (PubChem CID 44579849) has the molecular formula C25H22N6O2 and a molecular weight of 438.49 g/mol. Its IUPAC name is 1-benzyl-N-[3-(1H-indazol-6-ylamino)-3-oxopropyl]benzimidazole-2-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[3-(1H-indazol-6-ylamino)-3-oxopropyl]benzimidazole-2-carboxamide
PubChem CID44579849
Molecular FormulaC25H22N6O2
Molecular Weight438.49 g/mol
Exact Mass438.18
IUPAC Name1-benzyl-N-[3-(1H-indazol-6-ylamino)-3-oxopropyl]benzimidazole-2-carboxamide
SMILESO=C(CCNC(=O)c1nc2ccccc2n1Cc1ccccc1)Nc1ccc2cn[nH]c2c1
InChIInChI=1S/C25H22N6O2/c32-23(28-19-11-10-18-15-27-30-21(18)14-19)12-13-26-25(33)24-29-20-8-4-5-9-22(20)31(24)16-17-6-2-1-3-7-17/h1-11,14-15H,12-13,16H2,(H,26,33)(H,27,30)(H,28,32)
InChIKeyWGNIFJICFCFWKC-UHFFFAOYSA-N
XLogP3.72
TPSA104.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[3-(1H-indazol-6-ylamino)-3-oxopropyl]benzimidazole-2-carboxamide?
The IUPAC name of 1-benzyl-N-[3-(1H-indazol-6-ylamino)-3-oxopropyl]benzimidazole-2-carboxamide (CID 44579849) is 1-benzyl-N-[3-(1H-indazol-6-ylamino)-3-oxopropyl]benzimidazole-2-carboxamide.
What is the SMILES notation for 1-benzyl-N-[3-(1H-indazol-6-ylamino)-3-oxopropyl]benzimidazole-2-carboxamide?
The canonical SMILES for 1-benzyl-N-[3-(1H-indazol-6-ylamino)-3-oxopropyl]benzimidazole-2-carboxamide is O=C(CCNC(=O)c1nc2ccccc2n1Cc1ccccc1)Nc1ccc2cn[nH]c2c1.
What is the InChIKey of 1-benzyl-N-[3-(1H-indazol-6-ylamino)-3-oxopropyl]benzimidazole-2-carboxamide?
The InChIKey is WGNIFJICFCFWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O2/c32-23(28-19-11-10-18-15-27-30-21(18)14-19)12-13-26-25(33)24-29-20-8-4-5-9-22(20)31(24)16-17-6-2-1-3-7-17/h1-11,14-15H,12-13,16H2,(H,26,33)(H,27,30)(H,28,32).
What are the key properties of 1-benzyl-N-[3-(1H-indazol-6-ylamino)-3-oxopropyl]benzimidazole-2-carboxamide?
1-benzyl-N-[3-(1H-indazol-6-ylamino)-3-oxopropyl]benzimidazole-2-carboxamide has a molecular weight of 438.49 g/mol, XLogP of 3.72, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[3-(1H-indazol-6-ylamino)-3-oxopropyl]benzimidazole-2-carboxamide is sourced from PubChem (CID 44579849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).