4-[3-chloro-5-fluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-2-methoxybenzoic acid

C30H29ClF2N2O3 — CID 135234648

IUPAC4-[3-chloro-5-fluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-2-methoxybenzoic acid
SMILESCOc1cc(-c2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(C)(C)F)c(Cl)c2)ccc1C(=O)O
InChIInChI=1S/C30H29ClF2N2O3/c1-16-11-21-19-7-5-6-8-24(19)34-27(21)28(35(16)15-30(2,3)33)26-22(31)12-18(13-23(26)32)17-9-10-20(29(36)37)25(14-17)38-4/h5-10,12-14,16,28,34H,11,15H2,1-4H3,(H,36,37)/t16-,28-/m1/s1
InChIKeyQOKPJGWOJYKXGT-WVDZOPJMSA-N
MW539.02 g/mol
LogP7.42
Rot. Bonds6

About 4-[3-chloro-5-fluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-2-methoxybenzoic acid

4-[3-chloro-5-fluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-2-methoxybenzoic acid (PubChem CID 135234648) has the molecular formula C30H29ClF2N2O3 and a molecular weight of 539.02 g/mol. Its IUPAC name is 4-[3-chloro-5-fluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-[3-chloro-5-fluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-2-methoxybenzoic acid
PubChem CID135234648
Molecular FormulaC30H29ClF2N2O3
Molecular Weight539.02 g/mol
Exact Mass538.18
IUPAC Name4-[3-chloro-5-fluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-2-methoxybenzoic acid
SMILESCOc1cc(-c2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(C)(C)F)c(Cl)c2)ccc1C(=O)O
InChIInChI=1S/C30H29ClF2N2O3/c1-16-11-21-19-7-5-6-8-24(19)34-27(21)28(35(16)15-30(2,3)33)26-22(31)12-18(13-23(26)32)17-9-10-20(29(36)37)25(14-17)38-4/h5-10,12-14,16,28,34H,11,15H2,1-4H3,(H,36,37)/t16-,28-/m1/s1
InChIKeyQOKPJGWOJYKXGT-WVDZOPJMSA-N
XLogP7.42
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.02
LogP ≤ 57.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-5-fluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-2-methoxybenzoic acid?
The IUPAC name of 4-[3-chloro-5-fluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-2-methoxybenzoic acid (CID 135234648) is 4-[3-chloro-5-fluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-2-methoxybenzoic acid.
What is the SMILES notation for 4-[3-chloro-5-fluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-2-methoxybenzoic acid?
The canonical SMILES for 4-[3-chloro-5-fluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-2-methoxybenzoic acid is COc1cc(-c2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(C)(C)F)c(Cl)c2)ccc1C(=O)O.
What is the InChIKey of 4-[3-chloro-5-fluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-2-methoxybenzoic acid?
The InChIKey is QOKPJGWOJYKXGT-WVDZOPJMSA-N. The full InChI is InChI=1S/C30H29ClF2N2O3/c1-16-11-21-19-7-5-6-8-24(19)34-27(21)28(35(16)15-30(2,3)33)26-22(31)12-18(13-23(26)32)17-9-10-20(29(36)37)25(14-17)38-4/h5-10,12-14,16,28,34H,11,15H2,1-4H3,(H,36,37)/t16-,28-/m1/s1.
What are the key properties of 4-[3-chloro-5-fluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-2-methoxybenzoic acid?
4-[3-chloro-5-fluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-2-methoxybenzoic acid has a molecular weight of 539.02 g/mol, XLogP of 7.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-5-fluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-2-methoxybenzoic acid is sourced from PubChem (CID 135234648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).