3-[[cyclohexyl(methyl)amino]methyl]-4-[6-fluoro-8-(methylamino)-1-oxo-9H-pyrido[3,4-b]indol-2-yl]benzoic acid

C27H29FN4O3 — CID 169079716

IUPAC3-[[cyclohexyl(methyl)amino]methyl]-4-[6-fluoro-8-(methylamino)-1-oxo-9H-pyrido[3,4-b]indol-2-yl]benzoic acid
SMILESCNc1cc(F)cc2c1[nH]c1c(=O)n(-c3ccc(C(=O)O)cc3CN(C)C3CCCCC3)ccc12
InChIInChI=1S/C27H29FN4O3/c1-29-22-14-18(28)13-21-20-10-11-32(26(33)25(20)30-24(21)22)23-9-8-16(27(34)35)12-17(23)15-31(2)19-6-4-3-5-7-19/h8-14,19,29-30H,3-7,15H2,1-2H3,(H,34,35)
InChIKeyIBIQEIKVYBISBQ-UHFFFAOYSA-N
MW476.55 g/mol
LogP5.12
Rot. Bonds6

About 3-[[cyclohexyl(methyl)amino]methyl]-4-[6-fluoro-8-(methylamino)-1-oxo-9H-pyrido[3,4-b]indol-2-yl]benzoic acid

3-[[cyclohexyl(methyl)amino]methyl]-4-[6-fluoro-8-(methylamino)-1-oxo-9H-pyrido[3,4-b]indol-2-yl]benzoic acid (PubChem CID 169079716) has the molecular formula C27H29FN4O3 and a molecular weight of 476.55 g/mol. Its IUPAC name is 3-[[cyclohexyl(methyl)amino]methyl]-4-[6-fluoro-8-(methylamino)-1-oxo-9H-pyrido[3,4-b]indol-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[[cyclohexyl(methyl)amino]methyl]-4-[6-fluoro-8-(methylamino)-1-oxo-9H-pyrido[3,4-b]indol-2-yl]benzoic acid
PubChem CID169079716
Molecular FormulaC27H29FN4O3
Molecular Weight476.55 g/mol
Exact Mass476.22
IUPAC Name3-[[cyclohexyl(methyl)amino]methyl]-4-[6-fluoro-8-(methylamino)-1-oxo-9H-pyrido[3,4-b]indol-2-yl]benzoic acid
SMILESCNc1cc(F)cc2c1[nH]c1c(=O)n(-c3ccc(C(=O)O)cc3CN(C)C3CCCCC3)ccc12
InChIInChI=1S/C27H29FN4O3/c1-29-22-14-18(28)13-21-20-10-11-32(26(33)25(20)30-24(21)22)23-9-8-16(27(34)35)12-17(23)15-31(2)19-6-4-3-5-7-19/h8-14,19,29-30H,3-7,15H2,1-2H3,(H,34,35)
InChIKeyIBIQEIKVYBISBQ-UHFFFAOYSA-N
XLogP5.12
TPSA90.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.55
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[cyclohexyl(methyl)amino]methyl]-4-[6-fluoro-8-(methylamino)-1-oxo-9H-pyrido[3,4-b]indol-2-yl]benzoic acid?
The IUPAC name of 3-[[cyclohexyl(methyl)amino]methyl]-4-[6-fluoro-8-(methylamino)-1-oxo-9H-pyrido[3,4-b]indol-2-yl]benzoic acid (CID 169079716) is 3-[[cyclohexyl(methyl)amino]methyl]-4-[6-fluoro-8-(methylamino)-1-oxo-9H-pyrido[3,4-b]indol-2-yl]benzoic acid.
What is the SMILES notation for 3-[[cyclohexyl(methyl)amino]methyl]-4-[6-fluoro-8-(methylamino)-1-oxo-9H-pyrido[3,4-b]indol-2-yl]benzoic acid?
The canonical SMILES for 3-[[cyclohexyl(methyl)amino]methyl]-4-[6-fluoro-8-(methylamino)-1-oxo-9H-pyrido[3,4-b]indol-2-yl]benzoic acid is CNc1cc(F)cc2c1[nH]c1c(=O)n(-c3ccc(C(=O)O)cc3CN(C)C3CCCCC3)ccc12.
What is the InChIKey of 3-[[cyclohexyl(methyl)amino]methyl]-4-[6-fluoro-8-(methylamino)-1-oxo-9H-pyrido[3,4-b]indol-2-yl]benzoic acid?
The InChIKey is IBIQEIKVYBISBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O3/c1-29-22-14-18(28)13-21-20-10-11-32(26(33)25(20)30-24(21)22)23-9-8-16(27(34)35)12-17(23)15-31(2)19-6-4-3-5-7-19/h8-14,19,29-30H,3-7,15H2,1-2H3,(H,34,35).
What are the key properties of 3-[[cyclohexyl(methyl)amino]methyl]-4-[6-fluoro-8-(methylamino)-1-oxo-9H-pyrido[3,4-b]indol-2-yl]benzoic acid?
3-[[cyclohexyl(methyl)amino]methyl]-4-[6-fluoro-8-(methylamino)-1-oxo-9H-pyrido[3,4-b]indol-2-yl]benzoic acid has a molecular weight of 476.55 g/mol, XLogP of 5.12, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[cyclohexyl(methyl)amino]methyl]-4-[6-fluoro-8-(methylamino)-1-oxo-9H-pyrido[3,4-b]indol-2-yl]benzoic acid is sourced from PubChem (CID 169079716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).