(2S)-2-[4-(4-chlorophenyl)-9-[(3,4-difluorophenyl)methyl]-2-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C31H31ClF2N2O3 — CID 177190506

IUPAC(2S)-2-[4-(4-chlorophenyl)-9-[(3,4-difluorophenyl)methyl]-2-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(c3c(n2Cc2ccc(F)c(F)c2)CCCC3)c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C31H31ClF2N2O3/c1-17-25(28(30(37)38)39-31(2,3)4)26(19-10-12-20(32)13-11-19)27-21-7-5-6-8-24(21)36(29(27)35-17)16-18-9-14-22(33)23(34)15-18/h9-15,28H,5-8,16H2,1-4H3,(H,37,38)/t28-/m0/s1
InChIKeySDGAVHSGMACXRA-NDEPHWFRSA-N
MW553.05 g/mol
LogP7.81
Rot. Bonds6

About (2S)-2-[4-(4-chlorophenyl)-9-[(3,4-difluorophenyl)methyl]-2-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[4-(4-chlorophenyl)-9-[(3,4-difluorophenyl)methyl]-2-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 177190506) has the molecular formula C31H31ClF2N2O3 and a molecular weight of 553.05 g/mol. Its IUPAC name is (2S)-2-[4-(4-chlorophenyl)-9-[(3,4-difluorophenyl)methyl]-2-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[4-(4-chlorophenyl)-9-[(3,4-difluorophenyl)methyl]-2-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID177190506
Molecular FormulaC31H31ClF2N2O3
Molecular Weight553.05 g/mol
Exact Mass552.20
IUPAC Name(2S)-2-[4-(4-chlorophenyl)-9-[(3,4-difluorophenyl)methyl]-2-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(c3c(n2Cc2ccc(F)c(F)c2)CCCC3)c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C31H31ClF2N2O3/c1-17-25(28(30(37)38)39-31(2,3)4)26(19-10-12-20(32)13-11-19)27-21-7-5-6-8-24(21)36(29(27)35-17)16-18-9-14-22(33)23(34)15-18/h9-15,28H,5-8,16H2,1-4H3,(H,37,38)/t28-/m0/s1
InChIKeySDGAVHSGMACXRA-NDEPHWFRSA-N
XLogP7.81
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.05
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[4-(4-chlorophenyl)-9-[(3,4-difluorophenyl)methyl]-2-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Related Compounds

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2-Tert-butoxy-2-[4-(2-fluoro-4-methyl-phenyl)-1-[(4-fluorophenyl)methyl]-6-methyl-pyrrolo[2,3-b]pyridin-5-yl]acetic acid
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(4-chlorophenyl)-9-[(3,4-difluorophenyl)methyl]-2-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[4-(4-chlorophenyl)-9-[(3,4-difluorophenyl)methyl]-2-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 177190506) is (2S)-2-[4-(4-chlorophenyl)-9-[(3,4-difluorophenyl)methyl]-2-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[4-(4-chlorophenyl)-9-[(3,4-difluorophenyl)methyl]-2-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[4-(4-chlorophenyl)-9-[(3,4-difluorophenyl)methyl]-2-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2c(c3c(n2Cc2ccc(F)c(F)c2)CCCC3)c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[4-(4-chlorophenyl)-9-[(3,4-difluorophenyl)methyl]-2-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is SDGAVHSGMACXRA-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H31ClF2N2O3/c1-17-25(28(30(37)38)39-31(2,3)4)26(19-10-12-20(32)13-11-19)27-21-7-5-6-8-24(21)36(29(27)35-17)16-18-9-14-22(33)23(34)15-18/h9-15,28H,5-8,16H2,1-4H3,(H,37,38)/t28-/m0/s1.
What are the key properties of (2S)-2-[4-(4-chlorophenyl)-9-[(3,4-difluorophenyl)methyl]-2-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[4-(4-chlorophenyl)-9-[(3,4-difluorophenyl)methyl]-2-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 553.05 g/mol, XLogP of 7.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(4-chlorophenyl)-9-[(3,4-difluorophenyl)methyl]-2-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 177190506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).