benzyl N-[8-carbamoyl-5-[2-methyl-3-(3-oxo-1H-isoindol-2-yl)phenyl]-9H-carbazol-2-yl]carbamate

C36H28N4O4 — CID 59374998

IUPACbenzyl N-[8-carbamoyl-5-[2-methyl-3-(3-oxo-1H-isoindol-2-yl)phenyl]-9H-carbazol-2-yl]carbamate
SMILESCc1c(-c2ccc(C(N)=O)c3[nH]c4cc(NC(=O)OCc5ccccc5)ccc4c23)cccc1N1Cc2ccccc2C1=O
InChIInChI=1S/C36H28N4O4/c1-21-25(12-7-13-31(21)40-19-23-10-5-6-11-26(23)35(40)42)27-16-17-29(34(37)41)33-32(27)28-15-14-24(18-30(28)39-33)38-36(43)44-20-22-8-3-2-4-9-22/h2-18,39H,19-20H2,1H3,(H2,37,41)(H,38,43)
InChIKeyJEUSHDJAESGVIE-UHFFFAOYSA-N
MW580.64 g/mol
LogP7.30
Rot. Bonds6

About benzyl N-[8-carbamoyl-5-[2-methyl-3-(3-oxo-1H-isoindol-2-yl)phenyl]-9H-carbazol-2-yl]carbamate

benzyl N-[8-carbamoyl-5-[2-methyl-3-(3-oxo-1H-isoindol-2-yl)phenyl]-9H-carbazol-2-yl]carbamate (PubChem CID 59374998) has the molecular formula C36H28N4O4 and a molecular weight of 580.64 g/mol. Its IUPAC name is benzyl N-[8-carbamoyl-5-[2-methyl-3-(3-oxo-1H-isoindol-2-yl)phenyl]-9H-carbazol-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[8-carbamoyl-5-[2-methyl-3-(3-oxo-1H-isoindol-2-yl)phenyl]-9H-carbazol-2-yl]carbamate
PubChem CID59374998
Molecular FormulaC36H28N4O4
Molecular Weight580.64 g/mol
Exact Mass580.21
IUPAC Namebenzyl N-[8-carbamoyl-5-[2-methyl-3-(3-oxo-1H-isoindol-2-yl)phenyl]-9H-carbazol-2-yl]carbamate
SMILESCc1c(-c2ccc(C(N)=O)c3[nH]c4cc(NC(=O)OCc5ccccc5)ccc4c23)cccc1N1Cc2ccccc2C1=O
InChIInChI=1S/C36H28N4O4/c1-21-25(12-7-13-31(21)40-19-23-10-5-6-11-26(23)35(40)42)27-16-17-29(34(37)41)33-32(27)28-15-14-24(18-30(28)39-33)38-36(43)44-20-22-8-3-2-4-9-22/h2-18,39H,19-20H2,1H3,(H2,37,41)(H,38,43)
InChIKeyJEUSHDJAESGVIE-UHFFFAOYSA-N
XLogP7.30
TPSA117.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.64
LogP ≤ 57.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(5-chloro-1,3-dioxopyrido[1,2-c]pyrimidin-2-yl)-2-methylphenyl]-7-(2-methylpropanoylamino)-9H-carbazole-1-carboxamide
CID 123275987
4-[3-(5-chloro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-7-(cyanomethyl)-9H-pyrido[3,4-b]indole-1-carboxamide
CID 67994748
7-hydroxy-4-[3-(1-hydroxyisoindol-2-yl)-2-methylphenyl]-9H-carbazole-1-carboxamide
CID 91392090
benzyl N-[8-carbamoyl-6-(3-methoxyphenyl)-9H-carbazol-2-yl]carbamate
CID 66605755
2-[2-methyl-3-(1-methyl-7-propan-2-yl-9H-carbazol-4-yl)phenyl]-1H-pyrrolo[3,4-c]pyridin-3-one
CID 174734479
7-(cyclopentylmethylamino)-4-[3-[(4-fluorobenzoyl)amino]-2-methylphenyl]-9H-carbazole-1-carboxamide
CID 141366153
4-[3-[(4-chlorophenyl)carbamoylamino]-2-methylphenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide
CID 141366129
4-[3-(8-fluoro-4-oxoquinazolin-3-yl)-2-methylphenyl]-7-(methanesulfinamidomethyl)-9H-carbazole-1-carboxamide
CID 141366359
4-[3-(5-cyano-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-6-[(4-methoxyphenyl)methoxy]-2,3-dimethyl-1H-indole-7-carboxamide
CID 121294008
4-[2-(aminomethyl)-3-(pyridine-4-carbonylamino)phenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide
CID 174734487
4-[3-(7-fluoro-4-oxoquinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide
CID 141366090
benzyl N-(3-formyl-4-methylphenyl)carbamate
CID 123875597

Frequently Asked Questions

What is the IUPAC name of benzyl N-[8-carbamoyl-5-[2-methyl-3-(3-oxo-1H-isoindol-2-yl)phenyl]-9H-carbazol-2-yl]carbamate?
The IUPAC name of benzyl N-[8-carbamoyl-5-[2-methyl-3-(3-oxo-1H-isoindol-2-yl)phenyl]-9H-carbazol-2-yl]carbamate (CID 59374998) is benzyl N-[8-carbamoyl-5-[2-methyl-3-(3-oxo-1H-isoindol-2-yl)phenyl]-9H-carbazol-2-yl]carbamate.
What is the SMILES notation for benzyl N-[8-carbamoyl-5-[2-methyl-3-(3-oxo-1H-isoindol-2-yl)phenyl]-9H-carbazol-2-yl]carbamate?
The canonical SMILES for benzyl N-[8-carbamoyl-5-[2-methyl-3-(3-oxo-1H-isoindol-2-yl)phenyl]-9H-carbazol-2-yl]carbamate is Cc1c(-c2ccc(C(N)=O)c3[nH]c4cc(NC(=O)OCc5ccccc5)ccc4c23)cccc1N1Cc2ccccc2C1=O.
What is the InChIKey of benzyl N-[8-carbamoyl-5-[2-methyl-3-(3-oxo-1H-isoindol-2-yl)phenyl]-9H-carbazol-2-yl]carbamate?
The InChIKey is JEUSHDJAESGVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28N4O4/c1-21-25(12-7-13-31(21)40-19-23-10-5-6-11-26(23)35(40)42)27-16-17-29(34(37)41)33-32(27)28-15-14-24(18-30(28)39-33)38-36(43)44-20-22-8-3-2-4-9-22/h2-18,39H,19-20H2,1H3,(H2,37,41)(H,38,43).
What are the key properties of benzyl N-[8-carbamoyl-5-[2-methyl-3-(3-oxo-1H-isoindol-2-yl)phenyl]-9H-carbazol-2-yl]carbamate?
benzyl N-[8-carbamoyl-5-[2-methyl-3-(3-oxo-1H-isoindol-2-yl)phenyl]-9H-carbazol-2-yl]carbamate has a molecular weight of 580.64 g/mol, XLogP of 7.30, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[8-carbamoyl-5-[2-methyl-3-(3-oxo-1H-isoindol-2-yl)phenyl]-9H-carbazol-2-yl]carbamate is sourced from PubChem (CID 59374998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).