N-[[1-[2-(2-methylanilino)-2-oxoethyl]triazol-4-yl]methyl]-1-phenyl-9H-pyrido[3,4-b]indole-3-carboxamide

C30H25N7O2 — CID 175683832

IUPACN-[[1-[2-(2-methylanilino)-2-oxoethyl]triazol-4-yl]methyl]-1-phenyl-9H-pyrido[3,4-b]indole-3-carboxamide
SMILESCc1ccccc1NC(=O)Cn1cc(CNC(=O)c2cc3c([nH]c4ccccc43)c(-c3ccccc3)n2)nn1
InChIInChI=1S/C30H25N7O2/c1-19-9-5-7-13-24(19)32-27(38)18-37-17-21(35-36-37)16-31-30(39)26-15-23-22-12-6-8-14-25(22)33-29(23)28(34-26)20-10-3-2-4-11-20/h2-15,17,33H,16,18H2,1H3,(H,31,39)(H,32,38)
InChIKeyUPMXEOUPJFAFGU-UHFFFAOYSA-N
MW515.58 g/mol
LogP4.85
Rot. Bonds7

About N-[[1-[2-(2-methylanilino)-2-oxoethyl]triazol-4-yl]methyl]-1-phenyl-9H-pyrido[3,4-b]indole-3-carboxamide

N-[[1-[2-(2-methylanilino)-2-oxoethyl]triazol-4-yl]methyl]-1-phenyl-9H-pyrido[3,4-b]indole-3-carboxamide (PubChem CID 175683832) has the molecular formula C30H25N7O2 and a molecular weight of 515.58 g/mol. Its IUPAC name is N-[[1-[2-(2-methylanilino)-2-oxoethyl]triazol-4-yl]methyl]-1-phenyl-9H-pyrido[3,4-b]indole-3-carboxamide.

Molecular Properties

Compound NameN-[[1-[2-(2-methylanilino)-2-oxoethyl]triazol-4-yl]methyl]-1-phenyl-9H-pyrido[3,4-b]indole-3-carboxamide
PubChem CID175683832
Molecular FormulaC30H25N7O2
Molecular Weight515.58 g/mol
Exact Mass515.21
IUPAC NameN-[[1-[2-(2-methylanilino)-2-oxoethyl]triazol-4-yl]methyl]-1-phenyl-9H-pyrido[3,4-b]indole-3-carboxamide
SMILESCc1ccccc1NC(=O)Cn1cc(CNC(=O)c2cc3c([nH]c4ccccc43)c(-c3ccccc3)n2)nn1
InChIInChI=1S/C30H25N7O2/c1-19-9-5-7-13-24(19)32-27(38)18-37-17-21(35-36-37)16-31-30(39)26-15-23-22-12-6-8-14-25(22)33-29(23)28(34-26)20-10-3-2-4-11-20/h2-15,17,33H,16,18H2,1H3,(H,31,39)(H,32,38)
InChIKeyUPMXEOUPJFAFGU-UHFFFAOYSA-N
XLogP4.85
TPSA117.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.58
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-[2-(2-methylanilino)-2-oxoethyl]triazol-4-yl]acetic acid
CID 107461798
3-methylsulfanyl-2-[(1-phenyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]propanoic acid
CID 6217181
1-(4-chlorophenyl)-N-ethyl-9H-pyrido[3,4-b]indole-3-carboxamide
CID 172750422
2-[4-[[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]methyl]triazol-1-yl]acetic acid
CID 120697865
1-(2-ethoxyphenyl)-3-[(1-phenyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]thiourea
CID 177377918
2-[4-[[2-(4-bromophenyl)-4,5-diphenylimidazol-1-yl]methyl]triazol-1-yl]-N-(2-methylphenyl)acetamide
CID 134149940
N-[2-(dimethylamino)ethyl]-1-(4-methylphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide;hydrochloride
CID 166760645
N-(2-aminoethyl)-1-(4-chlorophenyl)-9H-pyrido[3,4-b]indole-3-carboxamide;hydrochloride
CID 153312546
N-[[1-[2-(2-methyl-3-nitroanilino)-2-oxoethyl]triazol-4-yl]methyl]acridine-9-carboxamide
CID 146681054
N-(2-aminoethyl)-1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide;ethane-1,2-diamine;1-[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]ethanone
CID 158330800
1-(2-methylphenyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid
CID 175123310
1-phenyl-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]-9H-pyrido[3,4-b]indole-3-carboxamide
CID 118717426

Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(2-methylanilino)-2-oxoethyl]triazol-4-yl]methyl]-1-phenyl-9H-pyrido[3,4-b]indole-3-carboxamide?
The IUPAC name of N-[[1-[2-(2-methylanilino)-2-oxoethyl]triazol-4-yl]methyl]-1-phenyl-9H-pyrido[3,4-b]indole-3-carboxamide (CID 175683832) is N-[[1-[2-(2-methylanilino)-2-oxoethyl]triazol-4-yl]methyl]-1-phenyl-9H-pyrido[3,4-b]indole-3-carboxamide.
What is the SMILES notation for N-[[1-[2-(2-methylanilino)-2-oxoethyl]triazol-4-yl]methyl]-1-phenyl-9H-pyrido[3,4-b]indole-3-carboxamide?
The canonical SMILES for N-[[1-[2-(2-methylanilino)-2-oxoethyl]triazol-4-yl]methyl]-1-phenyl-9H-pyrido[3,4-b]indole-3-carboxamide is Cc1ccccc1NC(=O)Cn1cc(CNC(=O)c2cc3c([nH]c4ccccc43)c(-c3ccccc3)n2)nn1.
What is the InChIKey of N-[[1-[2-(2-methylanilino)-2-oxoethyl]triazol-4-yl]methyl]-1-phenyl-9H-pyrido[3,4-b]indole-3-carboxamide?
The InChIKey is UPMXEOUPJFAFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N7O2/c1-19-9-5-7-13-24(19)32-27(38)18-37-17-21(35-36-37)16-31-30(39)26-15-23-22-12-6-8-14-25(22)33-29(23)28(34-26)20-10-3-2-4-11-20/h2-15,17,33H,16,18H2,1H3,(H,31,39)(H,32,38).
What are the key properties of N-[[1-[2-(2-methylanilino)-2-oxoethyl]triazol-4-yl]methyl]-1-phenyl-9H-pyrido[3,4-b]indole-3-carboxamide?
N-[[1-[2-(2-methylanilino)-2-oxoethyl]triazol-4-yl]methyl]-1-phenyl-9H-pyrido[3,4-b]indole-3-carboxamide has a molecular weight of 515.58 g/mol, XLogP of 4.85, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(2-methylanilino)-2-oxoethyl]triazol-4-yl]methyl]-1-phenyl-9H-pyrido[3,4-b]indole-3-carboxamide is sourced from PubChem (CID 175683832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).