4-[3-(5-chloro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-7-morpholin-4-yl-9H-pyrido[3,4-b]indole-1-carboxamide

C31H26ClN5O3 — CID 70651677

IUPAC4-[3-(5-chloro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-7-morpholin-4-yl-9H-pyrido[3,4-b]indole-1-carboxamide
SMILESCc1c(-c2cnc(C(N)=O)c3[nH]c4cc(N5CCOCC5)ccc4c23)cccc1N1Cc2ccc(Cl)cc2C1=O
InChIInChI=1S/C31H26ClN5O3/c1-17-21(3-2-4-26(17)37-16-18-5-6-19(32)13-23(18)31(37)39)24-15-34-29(30(33)38)28-27(24)22-8-7-20(14-25(22)35-28)36-9-11-40-12-10-36/h2-8,13-15,35H,9-12,16H2,1H3,(H2,33,38)
InChIKeyMZHIVUZGVHJEMU-UHFFFAOYSA-N
MW552.03 g/mol
LogP5.44
Rot. Bonds4

About 4-[3-(5-chloro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-7-morpholin-4-yl-9H-pyrido[3,4-b]indole-1-carboxamide

4-[3-(5-chloro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-7-morpholin-4-yl-9H-pyrido[3,4-b]indole-1-carboxamide (PubChem CID 70651677) has the molecular formula C31H26ClN5O3 and a molecular weight of 552.03 g/mol. Its IUPAC name is 4-[3-(5-chloro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-7-morpholin-4-yl-9H-pyrido[3,4-b]indole-1-carboxamide.

Molecular Properties

Compound Name4-[3-(5-chloro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-7-morpholin-4-yl-9H-pyrido[3,4-b]indole-1-carboxamide
PubChem CID70651677
Molecular FormulaC31H26ClN5O3
Molecular Weight552.03 g/mol
Exact Mass551.17
IUPAC Name4-[3-(5-chloro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-7-morpholin-4-yl-9H-pyrido[3,4-b]indole-1-carboxamide
SMILESCc1c(-c2cnc(C(N)=O)c3[nH]c4cc(N5CCOCC5)ccc4c23)cccc1N1Cc2ccc(Cl)cc2C1=O
InChIInChI=1S/C31H26ClN5O3/c1-17-21(3-2-4-26(17)37-16-18-5-6-19(32)13-23(18)31(37)39)24-15-34-29(30(33)38)28-27(24)22-8-7-20(14-25(22)35-28)36-9-11-40-12-10-36/h2-8,13-15,35H,9-12,16H2,1H3,(H2,33,38)
InChIKeyMZHIVUZGVHJEMU-UHFFFAOYSA-N
XLogP5.44
TPSA104.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.03
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(5-chloro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-7-morpholin-4-yl-9H-pyrido[3,4-b]indole-1-carboxamide?
The IUPAC name of 4-[3-(5-chloro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-7-morpholin-4-yl-9H-pyrido[3,4-b]indole-1-carboxamide (CID 70651677) is 4-[3-(5-chloro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-7-morpholin-4-yl-9H-pyrido[3,4-b]indole-1-carboxamide.
What is the SMILES notation for 4-[3-(5-chloro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-7-morpholin-4-yl-9H-pyrido[3,4-b]indole-1-carboxamide?
The canonical SMILES for 4-[3-(5-chloro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-7-morpholin-4-yl-9H-pyrido[3,4-b]indole-1-carboxamide is Cc1c(-c2cnc(C(N)=O)c3[nH]c4cc(N5CCOCC5)ccc4c23)cccc1N1Cc2ccc(Cl)cc2C1=O.
What is the InChIKey of 4-[3-(5-chloro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-7-morpholin-4-yl-9H-pyrido[3,4-b]indole-1-carboxamide?
The InChIKey is MZHIVUZGVHJEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClN5O3/c1-17-21(3-2-4-26(17)37-16-18-5-6-19(32)13-23(18)31(37)39)24-15-34-29(30(33)38)28-27(24)22-8-7-20(14-25(22)35-28)36-9-11-40-12-10-36/h2-8,13-15,35H,9-12,16H2,1H3,(H2,33,38).
What are the key properties of 4-[3-(5-chloro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-7-morpholin-4-yl-9H-pyrido[3,4-b]indole-1-carboxamide?
4-[3-(5-chloro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-7-morpholin-4-yl-9H-pyrido[3,4-b]indole-1-carboxamide has a molecular weight of 552.03 g/mol, XLogP of 5.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5-chloro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-7-morpholin-4-yl-9H-pyrido[3,4-b]indole-1-carboxamide is sourced from PubChem (CID 70651677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).