N-[2-(1H-indol-3-yl)-1-[6-methoxy-1-(2-phenylethyl)benzimidazol-2-yl]ethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide

C32H31N5O3 — CID 134083679

IUPACN-[2-(1H-indol-3-yl)-1-[6-methoxy-1-(2-phenylethyl)benzimidazol-2-yl]ethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
SMILESCOc1ccc2nc(C(Cc3c[nH]c4ccccc34)NC(=O)c3c(C)noc3C)n(CCc3ccccc3)c2c1
InChIInChI=1S/C32H31N5O3/c1-20-30(21(2)40-36-20)32(38)35-28(17-23-19-33-26-12-8-7-11-25(23)26)31-34-27-14-13-24(39-3)18-29(27)37(31)16-15-22-9-5-4-6-10-22/h4-14,18-19,28,33H,15-17H2,1-3H3,(H,35,38)
InChIKeyBBAPGNNSLADXEB-UHFFFAOYSA-N
MW533.63 g/mol
LogP6.09
Rot. Bonds9

About N-[2-(1H-indol-3-yl)-1-[6-methoxy-1-(2-phenylethyl)benzimidazol-2-yl]ethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide

N-[2-(1H-indol-3-yl)-1-[6-methoxy-1-(2-phenylethyl)benzimidazol-2-yl]ethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide (PubChem CID 134083679) has the molecular formula C32H31N5O3 and a molecular weight of 533.63 g/mol. Its IUPAC name is N-[2-(1H-indol-3-yl)-1-[6-methoxy-1-(2-phenylethyl)benzimidazol-2-yl]ethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(1H-indol-3-yl)-1-[6-methoxy-1-(2-phenylethyl)benzimidazol-2-yl]ethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
PubChem CID134083679
Molecular FormulaC32H31N5O3
Molecular Weight533.63 g/mol
Exact Mass533.24
IUPAC NameN-[2-(1H-indol-3-yl)-1-[6-methoxy-1-(2-phenylethyl)benzimidazol-2-yl]ethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
SMILESCOc1ccc2nc(C(Cc3c[nH]c4ccccc34)NC(=O)c3c(C)noc3C)n(CCc3ccccc3)c2c1
InChIInChI=1S/C32H31N5O3/c1-20-30(21(2)40-36-20)32(38)35-28(17-23-19-33-26-12-8-7-11-25(23)26)31-34-27-14-13-24(39-3)18-29(27)37(31)16-15-22-9-5-4-6-10-22/h4-14,18-19,28,33H,15-17H2,1-3H3,(H,35,38)
InChIKeyBBAPGNNSLADXEB-UHFFFAOYSA-N
XLogP6.09
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.63
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(1-butyl-6-methoxybenzimidazol-2-yl)-2-(1H-indol-3-yl)ethyl]furan-2-carboxamide
CID 134083490
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-[1-[6-methoxy-1-(2-phenylethyl)benzimidazol-2-yl]-2-phenylethyl]pyrazine-2-carboxamide
CID 134083673
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-[4-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]benzamide
CID 91160343
N-[(1R)-1-[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]-2-(1H-indol-3-yl)ethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 92605424
N-[1-[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]-2-(1H-indol-3-yl)ethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 110218767
(E)-N-[2-[[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]amino]-2-oxoethyl]-3-phenylprop-2-enamide
CID 162674738
2-amino-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]propanamide
CID 68740263
N-[1-[5-[1-amino-2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-2-phenylethyl]acetamide
CID 77460849
N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]oxane-4-carboxamide;2,2,2-trifluoroacetic acid
CID 23656783

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-indol-3-yl)-1-[6-methoxy-1-(2-phenylethyl)benzimidazol-2-yl]ethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
The IUPAC name of 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) is N-[2-(1H-indol-3-yl)-1-[6-methoxy-1-(2-phenylethyl)benzimidazol-2-yl]ethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[2-(1H-indol-3-yl)-1-[6-methoxy-1-(2-phenylethyl)benzimidazol-2-yl]ethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[2-(1H-indol-3-yl)-1-[6-methoxy-1-(2-phenylethyl)benzimidazol-2-yl]ethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide is COc1ccc2nc(C(Cc3c[nH]c4ccccc34)NC(=O)c3c(C)noc3C)n(CCc3ccccc3)c2c1.
What is the InChIKey of N-[2-(1H-indol-3-yl)-1-[6-methoxy-1-(2-phenylethyl)benzimidazol-2-yl]ethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
The InChIKey is BBAPGNNSLADXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O3/c1-20-30(21(2)40-36-20)32(38)35-28(17-23-19-33-26-12-8-7-11-25(23)26)31-34-27-14-13-24(39-3)18-29(27)37(31)16-15-22-9-5-4-6-10-22/h4-14,18-19,28,33H,15-17H2,1-3H3,(H,35,38).
What are the key properties of N-[2-(1H-indol-3-yl)-1-[6-methoxy-1-(2-phenylethyl)benzimidazol-2-yl]ethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
N-[2-(1H-indol-3-yl)-1-[6-methoxy-1-(2-phenylethyl)benzimidazol-2-yl]ethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide has a molecular weight of 533.63 g/mol, XLogP of 6.09, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-indol-3-yl)-1-[6-methoxy-1-(2-phenylethyl)benzimidazol-2-yl]ethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 134083679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).