N-[1-(1-butyl-6-methoxybenzimidazol-2-yl)-2-(1H-indol-3-yl)ethyl]furan-2-carboxamide

C27H28N4O3 — CID 134083490

IUPACN-[1-(1-butyl-6-methoxybenzimidazol-2-yl)-2-(1H-indol-3-yl)ethyl]furan-2-carboxamide
SMILESCCCCn1c(C(Cc2c[nH]c3ccccc23)NC(=O)c2ccco2)nc2ccc(OC)cc21
InChIInChI=1S/C27H28N4O3/c1-3-4-13-31-24-16-19(33-2)11-12-22(24)29-26(31)23(30-27(32)25-10-7-14-34-25)15-18-17-28-21-9-6-5-8-20(18)21/h5-12,14,16-17,23,28H,3-4,13,15H2,1-2H3,(H,30,32)
InChIKeyGROHLIBKYFDHFI-UHFFFAOYSA-N
MW456.55 g/mol
LogP5.63
Rot. Bonds9

About N-[1-(1-butyl-6-methoxybenzimidazol-2-yl)-2-(1H-indol-3-yl)ethyl]furan-2-carboxamide

N-[1-(1-butyl-6-methoxybenzimidazol-2-yl)-2-(1H-indol-3-yl)ethyl]furan-2-carboxamide (PubChem CID 134083490) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is N-[1-(1-butyl-6-methoxybenzimidazol-2-yl)-2-(1H-indol-3-yl)ethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[1-(1-butyl-6-methoxybenzimidazol-2-yl)-2-(1H-indol-3-yl)ethyl]furan-2-carboxamide
PubChem CID134083490
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC NameN-[1-(1-butyl-6-methoxybenzimidazol-2-yl)-2-(1H-indol-3-yl)ethyl]furan-2-carboxamide
SMILESCCCCn1c(C(Cc2c[nH]c3ccccc23)NC(=O)c2ccco2)nc2ccc(OC)cc21
InChIInChI=1S/C27H28N4O3/c1-3-4-13-31-24-16-19(33-2)11-12-22(24)29-26(31)23(30-27(32)25-10-7-14-34-25)15-18-17-28-21-9-6-5-8-20(18)21/h5-12,14,16-17,23,28H,3-4,13,15H2,1-2H3,(H,30,32)
InChIKeyGROHLIBKYFDHFI-UHFFFAOYSA-N
XLogP5.63
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.55
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(1H-indol-3-yl)-1-[6-methoxy-1-(2-phenylethyl)benzimidazol-2-yl]ethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 134083679
N-[1-[1-[(3-chlorophenyl)methyl]-6-methoxybenzimidazol-2-yl]-2-(1H-indol-3-yl)ethyl]-4-methoxybenzamide
CID 134083522
N-[2-(1H-indol-3-yl)-1-(6-methoxy-1-prop-2-enylbenzimidazol-2-yl)ethyl]pyrazine-2-carboxamide
CID 134083619
N-[(1S)-1-(1-hexylbenzimidazol-2-yl)ethyl]furan-2-carboxamide
CID 7082664
N-[1-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide
CID 16619700
N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]benzamide
CID 24777944
N-[1-[1-[4-(3-methoxyphenoxy)butyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide
CID 16973541
N-[1-[1-[(3-chlorophenyl)methyl]-6-methoxybenzimidazol-2-yl]ethyl]furan-2-carboxamide
CID 134083504
N-[1-[1-[(3-chlorophenyl)methyl]-6-methoxybenzimidazol-2-yl]-2-methylpropyl]furan-2-carboxamide
CID 134083531
N-[1-[4-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]benzamide
CID 91160343
N-[1-(1-butylbenzimidazol-2-yl)ethyl]-2-(4-methoxyphenyl)acetamide
CID 16972671
N-[1-[6-methoxy-1-(2-phenylethyl)benzimidazol-2-yl]-2-phenylethyl]pyrazine-2-carboxamide
CID 134083673

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-butyl-6-methoxybenzimidazol-2-yl)-2-(1H-indol-3-yl)ethyl]furan-2-carboxamide?
The IUPAC name of N-[1-(1-butyl-6-methoxybenzimidazol-2-yl)-2-(1H-indol-3-yl)ethyl]furan-2-carboxamide (CID 134083490) is N-[1-(1-butyl-6-methoxybenzimidazol-2-yl)-2-(1H-indol-3-yl)ethyl]furan-2-carboxamide.
What is the SMILES notation for N-[1-(1-butyl-6-methoxybenzimidazol-2-yl)-2-(1H-indol-3-yl)ethyl]furan-2-carboxamide?
The canonical SMILES for N-[1-(1-butyl-6-methoxybenzimidazol-2-yl)-2-(1H-indol-3-yl)ethyl]furan-2-carboxamide is CCCCn1c(C(Cc2c[nH]c3ccccc23)NC(=O)c2ccco2)nc2ccc(OC)cc21.
What is the InChIKey of N-[1-(1-butyl-6-methoxybenzimidazol-2-yl)-2-(1H-indol-3-yl)ethyl]furan-2-carboxamide?
The InChIKey is GROHLIBKYFDHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3/c1-3-4-13-31-24-16-19(33-2)11-12-22(24)29-26(31)23(30-27(32)25-10-7-14-34-25)15-18-17-28-21-9-6-5-8-20(18)21/h5-12,14,16-17,23,28H,3-4,13,15H2,1-2H3,(H,30,32).
What are the key properties of N-[1-(1-butyl-6-methoxybenzimidazol-2-yl)-2-(1H-indol-3-yl)ethyl]furan-2-carboxamide?
N-[1-(1-butyl-6-methoxybenzimidazol-2-yl)-2-(1H-indol-3-yl)ethyl]furan-2-carboxamide has a molecular weight of 456.55 g/mol, XLogP of 5.63, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-butyl-6-methoxybenzimidazol-2-yl)-2-(1H-indol-3-yl)ethyl]furan-2-carboxamide is sourced from PubChem (CID 134083490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).