(2R)-3-[(1R,3R)-6-fluoro-1-[6-fluoro-3-[2-[3-fluoropropyl(methyl)amino]ethoxy]-2-methylphenyl]-1,3-dimethyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid

C30H38F3N3O3 — CID 150334937

IUPAC(2R)-3-[(1R,3R)-6-fluoro-1-[6-fluoro-3-[2-[3-fluoropropyl(methyl)amino]ethoxy]-2-methylphenyl]-1,3-dimethyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid
SMILESCc1c(OCCN(C)CCCF)ccc(F)c1[C@]1(C)c2[nH]c3ccc(F)cc3c2C[C@@H](C)N1C[C@@H](C)C(=O)O
InChIInChI=1S/C30H38F3N3O3/c1-18(29(37)38)17-36-19(2)15-23-22-16-21(32)7-9-25(22)34-28(23)30(36,4)27-20(3)26(10-8-24(27)33)39-14-13-35(5)12-6-11-31/h7-10,16,18-19,34H,6,11-15,17H2,1-5H3,(H,37,38)/t18-,19-,30-/m1/s1
InChIKeyGQLWDHKJNZPEBW-FWIXPWDUSA-N
MW545.65 g/mol
LogP5.66
Rot. Bonds11

About (2R)-3-[(1R,3R)-6-fluoro-1-[6-fluoro-3-[2-[3-fluoropropyl(methyl)amino]ethoxy]-2-methylphenyl]-1,3-dimethyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid

(2R)-3-[(1R,3R)-6-fluoro-1-[6-fluoro-3-[2-[3-fluoropropyl(methyl)amino]ethoxy]-2-methylphenyl]-1,3-dimethyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid (PubChem CID 150334937) has the molecular formula C30H38F3N3O3 and a molecular weight of 545.65 g/mol. Its IUPAC name is (2R)-3-[(1R,3R)-6-fluoro-1-[6-fluoro-3-[2-[3-fluoropropyl(methyl)amino]ethoxy]-2-methylphenyl]-1,3-dimethyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2R)-3-[(1R,3R)-6-fluoro-1-[6-fluoro-3-[2-[3-fluoropropyl(methyl)amino]ethoxy]-2-methylphenyl]-1,3-dimethyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid
PubChem CID150334937
Molecular FormulaC30H38F3N3O3
Molecular Weight545.65 g/mol
Exact Mass545.29
IUPAC Name(2R)-3-[(1R,3R)-6-fluoro-1-[6-fluoro-3-[2-[3-fluoropropyl(methyl)amino]ethoxy]-2-methylphenyl]-1,3-dimethyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid
SMILESCc1c(OCCN(C)CCCF)ccc(F)c1[C@]1(C)c2[nH]c3ccc(F)cc3c2C[C@@H](C)N1C[C@@H](C)C(=O)O
InChIInChI=1S/C30H38F3N3O3/c1-18(29(37)38)17-36-19(2)15-23-22-16-21(32)7-9-25(22)34-28(23)30(36,4)27-20(3)26(10-8-24(27)33)39-14-13-35(5)12-6-11-31/h7-10,16,18-19,34H,6,11-15,17H2,1-5H3,(H,37,38)/t18-,19-,30-/m1/s1
InChIKeyGQLWDHKJNZPEBW-FWIXPWDUSA-N
XLogP5.66
TPSA68.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.65
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-3-[(1R,3R)-6-fluoro-1-[6-fluoro-3-[2-[3-fluoropropyl(methyl)amino]ethoxy]-2-methylphenyl]-1,3-dimethyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(1R,3R)-6-fluoro-1-[6-fluoro-3-[2-[3-fluoropropyl(methyl)amino]ethoxy]-2-methylphenyl]-1,3-dimethyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid?
The IUPAC name of (2R)-3-[(1R,3R)-6-fluoro-1-[6-fluoro-3-[2-[3-fluoropropyl(methyl)amino]ethoxy]-2-methylphenyl]-1,3-dimethyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid (CID 150334937) is (2R)-3-[(1R,3R)-6-fluoro-1-[6-fluoro-3-[2-[3-fluoropropyl(methyl)amino]ethoxy]-2-methylphenyl]-1,3-dimethyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid.
What is the SMILES notation for (2R)-3-[(1R,3R)-6-fluoro-1-[6-fluoro-3-[2-[3-fluoropropyl(methyl)amino]ethoxy]-2-methylphenyl]-1,3-dimethyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid?
The canonical SMILES for (2R)-3-[(1R,3R)-6-fluoro-1-[6-fluoro-3-[2-[3-fluoropropyl(methyl)amino]ethoxy]-2-methylphenyl]-1,3-dimethyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid is Cc1c(OCCN(C)CCCF)ccc(F)c1[C@]1(C)c2[nH]c3ccc(F)cc3c2C[C@@H](C)N1C[C@@H](C)C(=O)O.
What is the InChIKey of (2R)-3-[(1R,3R)-6-fluoro-1-[6-fluoro-3-[2-[3-fluoropropyl(methyl)amino]ethoxy]-2-methylphenyl]-1,3-dimethyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid?
The InChIKey is GQLWDHKJNZPEBW-FWIXPWDUSA-N. The full InChI is InChI=1S/C30H38F3N3O3/c1-18(29(37)38)17-36-19(2)15-23-22-16-21(32)7-9-25(22)34-28(23)30(36,4)27-20(3)26(10-8-24(27)33)39-14-13-35(5)12-6-11-31/h7-10,16,18-19,34H,6,11-15,17H2,1-5H3,(H,37,38)/t18-,19-,30-/m1/s1.
What are the key properties of (2R)-3-[(1R,3R)-6-fluoro-1-[6-fluoro-3-[2-[3-fluoropropyl(methyl)amino]ethoxy]-2-methylphenyl]-1,3-dimethyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid?
(2R)-3-[(1R,3R)-6-fluoro-1-[6-fluoro-3-[2-[3-fluoropropyl(methyl)amino]ethoxy]-2-methylphenyl]-1,3-dimethyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid has a molecular weight of 545.65 g/mol, XLogP of 5.66, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[(1R,3R)-6-fluoro-1-[6-fluoro-3-[2-[3-fluoropropyl(methyl)amino]ethoxy]-2-methylphenyl]-1,3-dimethyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid is sourced from PubChem (CID 150334937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).