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

C30H28ClF3N2O3 — CID 135234656

IUPAC3-chloro-4-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(Cl)c1-c1cc(F)c([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C)N2CC(C)(C)F)c(F)c1
InChIInChI=1S/C30H28ClF3N2O3/c1-15-9-19-18-7-5-6-8-23(18)35-27(19)28(36(15)14-30(2,3)34)26-21(32)11-16(12-22(26)33)25-20(31)10-17(29(37)38)13-24(25)39-4/h5-8,10-13,15,28,35H,9,14H2,1-4H3,(H,37,38)/t15-,28-/m1/s1
InChIKeyNFRYJRRCBMYYCW-WQIZZMQYSA-N
MW557.01 g/mol
LogP7.56
Rot. Bonds6

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

3-chloro-4-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-5-methoxybenzoic acid (PubChem CID 135234656) has the molecular formula C30H28ClF3N2O3 and a molecular weight of 557.01 g/mol. Its IUPAC name is 3-chloro-4-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-5-methoxybenzoic acid.

Molecular Properties

Compound Name3-chloro-4-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-5-methoxybenzoic acid
PubChem CID135234656
Molecular FormulaC30H28ClF3N2O3
Molecular Weight557.01 g/mol
Exact Mass556.17
IUPAC Name3-chloro-4-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(Cl)c1-c1cc(F)c([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C)N2CC(C)(C)F)c(F)c1
InChIInChI=1S/C30H28ClF3N2O3/c1-15-9-19-18-7-5-6-8-23(18)35-27(19)28(36(15)14-30(2,3)34)26-21(32)11-16(12-22(26)33)25-20(31)10-17(29(37)38)13-24(25)39-4/h5-8,10-13,15,28,35H,9,14H2,1-4H3,(H,37,38)/t15-,28-/m1/s1
InChIKeyNFRYJRRCBMYYCW-WQIZZMQYSA-N
XLogP7.56
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.01
LogP ≤ 57.56
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 3-chloro-4-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-5-methoxybenzoic acid?
The IUPAC name of 3-chloro-4-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-5-methoxybenzoic acid (CID 135234656) is 3-chloro-4-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-5-methoxybenzoic acid.
What is the SMILES notation for 3-chloro-4-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-5-methoxybenzoic acid?
The canonical SMILES for 3-chloro-4-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-5-methoxybenzoic acid is COc1cc(C(=O)O)cc(Cl)c1-c1cc(F)c([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C)N2CC(C)(C)F)c(F)c1.
What is the InChIKey of 3-chloro-4-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-5-methoxybenzoic acid?
The InChIKey is NFRYJRRCBMYYCW-WQIZZMQYSA-N. The full InChI is InChI=1S/C30H28ClF3N2O3/c1-15-9-19-18-7-5-6-8-23(18)35-27(19)28(36(15)14-30(2,3)34)26-21(32)11-16(12-22(26)33)25-20(31)10-17(29(37)38)13-24(25)39-4/h5-8,10-13,15,28,35H,9,14H2,1-4H3,(H,37,38)/t15-,28-/m1/s1.
What are the key properties of 3-chloro-4-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-5-methoxybenzoic acid?
3-chloro-4-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-5-methoxybenzoic acid has a molecular weight of 557.01 g/mol, XLogP of 7.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-5-methoxybenzoic acid is sourced from PubChem (CID 135234656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).