N-benzyl-2-[(4-methoxyphenyl)methyl]-3-oxo-4-phenyl-5H-pyrido[4,3-b]indole-1-carboxamide

C33H27N3O3 — CID 175532079

IUPACN-benzyl-2-[(4-methoxyphenyl)methyl]-3-oxo-4-phenyl-5H-pyrido[4,3-b]indole-1-carboxamide
SMILESCOc1ccc(Cn2c(C(=O)NCc3ccccc3)c3c([nH]c4ccccc43)c(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C33H27N3O3/c1-39-25-18-16-23(17-19-25)21-36-31(32(37)34-20-22-10-4-2-5-11-22)29-26-14-8-9-15-27(26)35-30(29)28(33(36)38)24-12-6-3-7-13-24/h2-19,35H,20-21H2,1H3,(H,34,37)
InChIKeyVFEKWKIANPQQNM-UHFFFAOYSA-N
MW513.60 g/mol
LogP6.14
Rot. Bonds7

About N-benzyl-2-[(4-methoxyphenyl)methyl]-3-oxo-4-phenyl-5H-pyrido[4,3-b]indole-1-carboxamide

N-benzyl-2-[(4-methoxyphenyl)methyl]-3-oxo-4-phenyl-5H-pyrido[4,3-b]indole-1-carboxamide (PubChem CID 175532079) has the molecular formula C33H27N3O3 and a molecular weight of 513.60 g/mol. Its IUPAC name is N-benzyl-2-[(4-methoxyphenyl)methyl]-3-oxo-4-phenyl-5H-pyrido[4,3-b]indole-1-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-[(4-methoxyphenyl)methyl]-3-oxo-4-phenyl-5H-pyrido[4,3-b]indole-1-carboxamide
PubChem CID175532079
Molecular FormulaC33H27N3O3
Molecular Weight513.60 g/mol
Exact Mass513.21
IUPAC NameN-benzyl-2-[(4-methoxyphenyl)methyl]-3-oxo-4-phenyl-5H-pyrido[4,3-b]indole-1-carboxamide
SMILESCOc1ccc(Cn2c(C(=O)NCc3ccccc3)c3c([nH]c4ccccc43)c(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C33H27N3O3/c1-39-25-18-16-23(17-19-25)21-36-31(32(37)34-20-22-10-4-2-5-11-22)29-26-14-8-9-15-27(26)35-30(29)28(33(36)38)24-12-6-3-7-13-24/h2-19,35H,20-21H2,1H3,(H,34,37)
InChIKeyVFEKWKIANPQQNM-UHFFFAOYSA-N
XLogP6.14
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.60
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-benzyl-N-[(4-methoxyphenyl)methyl]-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 18568390
2-benzyl-3,4-diphenyl-9H-pyrido[3,4-b]indol-1-one
CID 15424155
4-hydroxy-N-[(4-methoxyphenyl)methyl]-2-oxo-1H-quinoline-3-carboxamide
CID 54684670
N-benzyl-2-(4-methoxyphenyl)acetamide
CID 795936
N-[(4-methoxyphenyl)methyl]-4-[(4-methyl-2,3-dioxoquinoxalin-1-yl)methyl]benzamide
CID 50815605
3-benzyl-N-[(4-methoxyphenyl)methyl]-1-methyl-2,4-dioxoquinazoline-6-carboxamide
CID 10181036
2-(2,4-dioxo-7-phenyl-1,5-dihydropyrrolo[3,2-d]pyrimidin-3-yl)-N-[(4-methoxyphenyl)methyl]acetamide
CID 46335295
2-(9H-carbazol-2-yl)-N-[(4-methoxyphenyl)methyl]acetamide
CID 163300249
3-hydroxy-N-[(4-methoxyphenyl)methyl]-4-oxoquinazoline-2-carboxamide
CID 71593748
lithium;alumane;hydride;14-hydroxy-13-[(4-methoxyphenyl)methyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one;13-[(4-methoxyphenyl)methyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione
CID 161439921
N-[(4-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 1309766
N-benzyl-4-[(4-methoxyphenyl)methyl]-2-methylthieno[3,2-b]pyrrole-5-carboxamide
CID 42848733

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(4-methoxyphenyl)methyl]-3-oxo-4-phenyl-5H-pyrido[4,3-b]indole-1-carboxamide?
The IUPAC name of N-benzyl-2-[(4-methoxyphenyl)methyl]-3-oxo-4-phenyl-5H-pyrido[4,3-b]indole-1-carboxamide (CID 175532079) is N-benzyl-2-[(4-methoxyphenyl)methyl]-3-oxo-4-phenyl-5H-pyrido[4,3-b]indole-1-carboxamide.
What is the SMILES notation for N-benzyl-2-[(4-methoxyphenyl)methyl]-3-oxo-4-phenyl-5H-pyrido[4,3-b]indole-1-carboxamide?
The canonical SMILES for N-benzyl-2-[(4-methoxyphenyl)methyl]-3-oxo-4-phenyl-5H-pyrido[4,3-b]indole-1-carboxamide is COc1ccc(Cn2c(C(=O)NCc3ccccc3)c3c([nH]c4ccccc43)c(-c3ccccc3)c2=O)cc1.
What is the InChIKey of N-benzyl-2-[(4-methoxyphenyl)methyl]-3-oxo-4-phenyl-5H-pyrido[4,3-b]indole-1-carboxamide?
The InChIKey is VFEKWKIANPQQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N3O3/c1-39-25-18-16-23(17-19-25)21-36-31(32(37)34-20-22-10-4-2-5-11-22)29-26-14-8-9-15-27(26)35-30(29)28(33(36)38)24-12-6-3-7-13-24/h2-19,35H,20-21H2,1H3,(H,34,37).
What are the key properties of N-benzyl-2-[(4-methoxyphenyl)methyl]-3-oxo-4-phenyl-5H-pyrido[4,3-b]indole-1-carboxamide?
N-benzyl-2-[(4-methoxyphenyl)methyl]-3-oxo-4-phenyl-5H-pyrido[4,3-b]indole-1-carboxamide has a molecular weight of 513.60 g/mol, XLogP of 6.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(4-methoxyphenyl)methyl]-3-oxo-4-phenyl-5H-pyrido[4,3-b]indole-1-carboxamide is sourced from PubChem (CID 175532079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).