N-[1-(3-aminopropyl)indol-5-yl]-1-benzyl-6-chlorobenzimidazole-2-carboxamide

C26H24ClN5O — CID 19600385

IUPACN-[1-(3-aminopropyl)indol-5-yl]-1-benzyl-6-chlorobenzimidazole-2-carboxamide
SMILESNCCCn1ccc2cc(NC(=O)c3nc4ccc(Cl)cc4n3Cc3ccccc3)ccc21
InChIInChI=1S/C26H24ClN5O/c27-20-7-9-22-24(16-20)32(17-18-5-2-1-3-6-18)25(30-22)26(33)29-21-8-10-23-19(15-21)11-14-31(23)13-4-12-28/h1-3,5-11,14-16H,4,12-13,17,28H2,(H,29,33)
InChIKeyJHAKDRRPEMDLSZ-UHFFFAOYSA-N
MW457.97 g/mol
LogP5.29
Rot. Bonds7

About N-[1-(3-aminopropyl)indol-5-yl]-1-benzyl-6-chlorobenzimidazole-2-carboxamide

N-[1-(3-aminopropyl)indol-5-yl]-1-benzyl-6-chlorobenzimidazole-2-carboxamide (PubChem CID 19600385) has the molecular formula C26H24ClN5O and a molecular weight of 457.97 g/mol. Its IUPAC name is N-[1-(3-aminopropyl)indol-5-yl]-1-benzyl-6-chlorobenzimidazole-2-carboxamide.

Molecular Properties

Compound NameN-[1-(3-aminopropyl)indol-5-yl]-1-benzyl-6-chlorobenzimidazole-2-carboxamide
PubChem CID19600385
Molecular FormulaC26H24ClN5O
Molecular Weight457.97 g/mol
Exact Mass457.17
IUPAC NameN-[1-(3-aminopropyl)indol-5-yl]-1-benzyl-6-chlorobenzimidazole-2-carboxamide
SMILESNCCCn1ccc2cc(NC(=O)c3nc4ccc(Cl)cc4n3Cc3ccccc3)ccc21
InChIInChI=1S/C26H24ClN5O/c27-20-7-9-22-24(16-20)32(17-18-5-2-1-3-6-18)25(30-22)26(33)29-21-8-10-23-19(15-21)11-14-31(23)13-4-12-28/h1-3,5-11,14-16H,4,12-13,17,28H2,(H,29,33)
InChIKeyJHAKDRRPEMDLSZ-UHFFFAOYSA-N
XLogP5.29
TPSA77.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.97
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-aminopropyl)indol-5-yl]-1-benzyl-6-chlorobenzimidazole-2-carboxamide?
The IUPAC name of N-[1-(3-aminopropyl)indol-5-yl]-1-benzyl-6-chlorobenzimidazole-2-carboxamide (CID 19600385) is N-[1-(3-aminopropyl)indol-5-yl]-1-benzyl-6-chlorobenzimidazole-2-carboxamide.
What is the SMILES notation for N-[1-(3-aminopropyl)indol-5-yl]-1-benzyl-6-chlorobenzimidazole-2-carboxamide?
The canonical SMILES for N-[1-(3-aminopropyl)indol-5-yl]-1-benzyl-6-chlorobenzimidazole-2-carboxamide is NCCCn1ccc2cc(NC(=O)c3nc4ccc(Cl)cc4n3Cc3ccccc3)ccc21.
What is the InChIKey of N-[1-(3-aminopropyl)indol-5-yl]-1-benzyl-6-chlorobenzimidazole-2-carboxamide?
The InChIKey is JHAKDRRPEMDLSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN5O/c27-20-7-9-22-24(16-20)32(17-18-5-2-1-3-6-18)25(30-22)26(33)29-21-8-10-23-19(15-21)11-14-31(23)13-4-12-28/h1-3,5-11,14-16H,4,12-13,17,28H2,(H,29,33).
What are the key properties of N-[1-(3-aminopropyl)indol-5-yl]-1-benzyl-6-chlorobenzimidazole-2-carboxamide?
N-[1-(3-aminopropyl)indol-5-yl]-1-benzyl-6-chlorobenzimidazole-2-carboxamide has a molecular weight of 457.97 g/mol, XLogP of 5.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-aminopropyl)indol-5-yl]-1-benzyl-6-chlorobenzimidazole-2-carboxamide is sourced from PubChem (CID 19600385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).