N-[(5-bromo-2-methoxyphenyl)methyl]-2,9-dimethyl-1-oxopyrido[3,4-b]indole-4-carboxamide

C22H20BrN3O3 — CID 22427383

IUPACN-[(5-bromo-2-methoxyphenyl)methyl]-2,9-dimethyl-1-oxopyrido[3,4-b]indole-4-carboxamide
SMILESCOc1ccc(Br)cc1CNC(=O)c1cn(C)c(=O)c2c1c1ccccc1n2C
InChIInChI=1S/C22H20BrN3O3/c1-25-12-16(21(27)24-11-13-10-14(23)8-9-18(13)29-3)19-15-6-4-5-7-17(15)26(2)20(19)22(25)28/h4-10,12H,11H2,1-3H3,(H,24,27)
InChIKeyCPWYGPWWSRTSGN-UHFFFAOYSA-N
MW454.32 g/mol
LogP3.73
Rot. Bonds4

About N-[(5-bromo-2-methoxyphenyl)methyl]-2,9-dimethyl-1-oxopyrido[3,4-b]indole-4-carboxamide

N-[(5-bromo-2-methoxyphenyl)methyl]-2,9-dimethyl-1-oxopyrido[3,4-b]indole-4-carboxamide (PubChem CID 22427383) has the molecular formula C22H20BrN3O3 and a molecular weight of 454.32 g/mol. Its IUPAC name is N-[(5-bromo-2-methoxyphenyl)methyl]-2,9-dimethyl-1-oxopyrido[3,4-b]indole-4-carboxamide.

Molecular Properties

Compound NameN-[(5-bromo-2-methoxyphenyl)methyl]-2,9-dimethyl-1-oxopyrido[3,4-b]indole-4-carboxamide
PubChem CID22427383
Molecular FormulaC22H20BrN3O3
Molecular Weight454.32 g/mol
Exact Mass453.07
IUPAC NameN-[(5-bromo-2-methoxyphenyl)methyl]-2,9-dimethyl-1-oxopyrido[3,4-b]indole-4-carboxamide
SMILESCOc1ccc(Br)cc1CNC(=O)c1cn(C)c(=O)c2c1c1ccccc1n2C
InChIInChI=1S/C22H20BrN3O3/c1-25-12-16(21(27)24-11-13-10-14(23)8-9-18(13)29-3)19-15-6-4-5-7-17(15)26(2)20(19)22(25)28/h4-10,12H,11H2,1-3H3,(H,24,27)
InChIKeyCPWYGPWWSRTSGN-UHFFFAOYSA-N
XLogP3.73
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.32
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-2,9-dimethyl-1-oxopyrido[3,4-b]indole-4-carboxamide?
The IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-2,9-dimethyl-1-oxopyrido[3,4-b]indole-4-carboxamide (CID 22427383) is N-[(5-bromo-2-methoxyphenyl)methyl]-2,9-dimethyl-1-oxopyrido[3,4-b]indole-4-carboxamide.
What is the SMILES notation for N-[(5-bromo-2-methoxyphenyl)methyl]-2,9-dimethyl-1-oxopyrido[3,4-b]indole-4-carboxamide?
The canonical SMILES for N-[(5-bromo-2-methoxyphenyl)methyl]-2,9-dimethyl-1-oxopyrido[3,4-b]indole-4-carboxamide is COc1ccc(Br)cc1CNC(=O)c1cn(C)c(=O)c2c1c1ccccc1n2C.
What is the InChIKey of N-[(5-bromo-2-methoxyphenyl)methyl]-2,9-dimethyl-1-oxopyrido[3,4-b]indole-4-carboxamide?
The InChIKey is CPWYGPWWSRTSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN3O3/c1-25-12-16(21(27)24-11-13-10-14(23)8-9-18(13)29-3)19-15-6-4-5-7-17(15)26(2)20(19)22(25)28/h4-10,12H,11H2,1-3H3,(H,24,27).
What are the key properties of N-[(5-bromo-2-methoxyphenyl)methyl]-2,9-dimethyl-1-oxopyrido[3,4-b]indole-4-carboxamide?
N-[(5-bromo-2-methoxyphenyl)methyl]-2,9-dimethyl-1-oxopyrido[3,4-b]indole-4-carboxamide has a molecular weight of 454.32 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-methoxyphenyl)methyl]-2,9-dimethyl-1-oxopyrido[3,4-b]indole-4-carboxamide is sourced from PubChem (CID 22427383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).