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

C27H20ClN5O2 — CID 67994825

IUPAC7-amino-4-[3-(5-chloro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-9H-pyrido[3,4-b]indole-1-carboxamide
SMILESCc1c(-c2cnc(C(N)=O)c3[nH]c4cc(N)ccc4c23)cccc1N1Cc2ccc(Cl)cc2C1=O
InChIInChI=1S/C27H20ClN5O2/c1-13-17(3-2-4-22(13)33-12-14-5-6-15(28)9-19(14)27(33)35)20-11-31-25(26(30)34)24-23(20)18-8-7-16(29)10-21(18)32-24/h2-11,32H,12,29H2,1H3,(H2,30,34)
InChIKeyZCUHEPZBYHHKNJ-UHFFFAOYSA-N
MW481.94 g/mol
LogP5.19
Rot. Bonds3

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

7-amino-4-[3-(5-chloro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-9H-pyrido[3,4-b]indole-1-carboxamide (PubChem CID 67994825) has the molecular formula C27H20ClN5O2 and a molecular weight of 481.94 g/mol. Its IUPAC name is 7-amino-4-[3-(5-chloro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-9H-pyrido[3,4-b]indole-1-carboxamide.

Molecular Properties

Compound Name7-amino-4-[3-(5-chloro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-9H-pyrido[3,4-b]indole-1-carboxamide
PubChem CID67994825
Molecular FormulaC27H20ClN5O2
Molecular Weight481.94 g/mol
Exact Mass481.13
IUPAC Name7-amino-4-[3-(5-chloro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-9H-pyrido[3,4-b]indole-1-carboxamide
SMILESCc1c(-c2cnc(C(N)=O)c3[nH]c4cc(N)ccc4c23)cccc1N1Cc2ccc(Cl)cc2C1=O
InChIInChI=1S/C27H20ClN5O2/c1-13-17(3-2-4-22(13)33-12-14-5-6-15(28)9-19(14)27(33)35)20-11-31-25(26(30)34)24-23(20)18-8-7-16(29)10-21(18)32-24/h2-11,32H,12,29H2,1H3,(H2,30,34)
InChIKeyZCUHEPZBYHHKNJ-UHFFFAOYSA-N
XLogP5.19
TPSA118.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.94
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-amino-4-[3-(5-chloro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-9H-pyrido[3,4-b]indole-1-carboxamide?
The IUPAC name of 7-amino-4-[3-(5-chloro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-9H-pyrido[3,4-b]indole-1-carboxamide (CID 67994825) is 7-amino-4-[3-(5-chloro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-9H-pyrido[3,4-b]indole-1-carboxamide.
What is the SMILES notation for 7-amino-4-[3-(5-chloro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-9H-pyrido[3,4-b]indole-1-carboxamide?
The canonical SMILES for 7-amino-4-[3-(5-chloro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-9H-pyrido[3,4-b]indole-1-carboxamide is Cc1c(-c2cnc(C(N)=O)c3[nH]c4cc(N)ccc4c23)cccc1N1Cc2ccc(Cl)cc2C1=O.
What is the InChIKey of 7-amino-4-[3-(5-chloro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-9H-pyrido[3,4-b]indole-1-carboxamide?
The InChIKey is ZCUHEPZBYHHKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClN5O2/c1-13-17(3-2-4-22(13)33-12-14-5-6-15(28)9-19(14)27(33)35)20-11-31-25(26(30)34)24-23(20)18-8-7-16(29)10-21(18)32-24/h2-11,32H,12,29H2,1H3,(H2,30,34).
What are the key properties of 7-amino-4-[3-(5-chloro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-9H-pyrido[3,4-b]indole-1-carboxamide?
7-amino-4-[3-(5-chloro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-9H-pyrido[3,4-b]indole-1-carboxamide has a molecular weight of 481.94 g/mol, XLogP of 5.19, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-4-[3-(5-chloro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-9H-pyrido[3,4-b]indole-1-carboxamide is sourced from PubChem (CID 67994825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).