6-fluoro-1-[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid

C26H20FN3O5S — CID 169185929

IUPAC6-fluoro-1-[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)N(C)c2ccc(-c3nc(C(=O)O)cc4c3[nH]c3ccc(F)cc34)cc2)cc1
InChIInChI=1S/C26H20FN3O5S/c1-30(36(33,34)19-10-8-18(35-2)9-11-19)17-6-3-15(4-7-17)24-25-21(14-23(29-24)26(31)32)20-13-16(27)5-12-22(20)28-25/h3-14,28H,1-2H3,(H,31,32)
InChIKeyDNETUGLBZYKMTR-UHFFFAOYSA-N
MW505.53 g/mol
LogP5.05
Rot. Bonds6

About 6-fluoro-1-[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid

6-fluoro-1-[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 169185929) has the molecular formula C26H20FN3O5S and a molecular weight of 505.53 g/mol. Its IUPAC name is 6-fluoro-1-[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-1-[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid
PubChem CID169185929
Molecular FormulaC26H20FN3O5S
Molecular Weight505.53 g/mol
Exact Mass505.11
IUPAC Name6-fluoro-1-[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)N(C)c2ccc(-c3nc(C(=O)O)cc4c3[nH]c3ccc(F)cc34)cc2)cc1
InChIInChI=1S/C26H20FN3O5S/c1-30(36(33,34)19-10-8-18(35-2)9-11-19)17-6-3-15(4-7-17)24-25-21(14-23(29-24)26(31)32)20-13-16(27)5-12-22(20)28-25/h3-14,28H,1-2H3,(H,31,32)
InChIKeyDNETUGLBZYKMTR-UHFFFAOYSA-N
XLogP5.05
TPSA112.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.53
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1-[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of 6-fluoro-1-[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid (CID 169185929) is 6-fluoro-1-[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for 6-fluoro-1-[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for 6-fluoro-1-[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid is COc1ccc(S(=O)(=O)N(C)c2ccc(-c3nc(C(=O)O)cc4c3[nH]c3ccc(F)cc34)cc2)cc1.
What is the InChIKey of 6-fluoro-1-[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is DNETUGLBZYKMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN3O5S/c1-30(36(33,34)19-10-8-18(35-2)9-11-19)17-6-3-15(4-7-17)24-25-21(14-23(29-24)26(31)32)20-13-16(27)5-12-22(20)28-25/h3-14,28H,1-2H3,(H,31,32).
What are the key properties of 6-fluoro-1-[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid?
6-fluoro-1-[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 505.53 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1-[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 169185929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).