(2S)-2-[1-cyclopropyl-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C24H28N2O3 — CID 71209193

IUPAC(2S)-2-[1-cyclopropyl-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c([C@H](OC(C)(C)C)C(=O)O)c(C)nc3c2ccn3C2CC2)cc1
InChIInChI=1S/C24H28N2O3/c1-14-6-8-16(9-7-14)20-18-12-13-26(17-10-11-17)22(18)25-15(2)19(20)21(23(27)28)29-24(3,4)5/h6-9,12-13,17,21H,10-11H2,1-5H3,(H,27,28)/t21-/m0/s1
InChIKeySTEPDINDOXWLGQ-NRFANRHFSA-N
MW392.50 g/mol
LogP5.60
Rot. Bonds5

About (2S)-2-[1-cyclopropyl-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[1-cyclopropyl-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 71209193) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is (2S)-2-[1-cyclopropyl-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[1-cyclopropyl-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID71209193
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Name(2S)-2-[1-cyclopropyl-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c([C@H](OC(C)(C)C)C(=O)O)c(C)nc3c2ccn3C2CC2)cc1
InChIInChI=1S/C24H28N2O3/c1-14-6-8-16(9-7-14)20-18-12-13-26(17-10-11-17)22(18)25-15(2)19(20)21(23(27)28)29-24(3,4)5/h6-9,12-13,17,21H,10-11H2,1-5H3,(H,27,28)/t21-/m0/s1
InChIKeySTEPDINDOXWLGQ-NRFANRHFSA-N
XLogP5.60
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.50
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[1-cyclopropyl-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Related Compounds

2-[6-methyl-4-(4-methylphenyl)-1-phenylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 71209266
2-[5-bromo-2,6-dimethyl-4-(4-methylphenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 126601977
(2S)-2-[4-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 71209380
2-[2,6-dimethyl-4-(4-methylphenyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 71711821
2-[1-[(4-fluorophenyl)methyl]-6-methyl-4-phenylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 71217218
2-[6-benzyl-2-methyl-4-(4-methylphenyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 71711819
(2S)-2-[2-methyl-4-(4-methylphenyl)-6-phenyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 155562851
2-[2-methyl-4-(4-methylphenyl)-6-phenyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 71711965
2-[4-(3-chloro-4-fluorophenyl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 78036888
(2S)-2-[4-(4-chlorophenyl)-1-(cyclohexylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 71576409
2-[4-(4-chlorophenyl)-1-(2-hydroxyethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 71576193
2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(pyridin-4-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 71576042

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-cyclopropyl-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[1-cyclopropyl-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 71209193) is (2S)-2-[1-cyclopropyl-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[1-cyclopropyl-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[1-cyclopropyl-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccc(-c2c([C@H](OC(C)(C)C)C(=O)O)c(C)nc3c2ccn3C2CC2)cc1.
What is the InChIKey of (2S)-2-[1-cyclopropyl-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is STEPDINDOXWLGQ-NRFANRHFSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-14-6-8-16(9-7-14)20-18-12-13-26(17-10-11-17)22(18)25-15(2)19(20)21(23(27)28)29-24(3,4)5/h6-9,12-13,17,21H,10-11H2,1-5H3,(H,27,28)/t21-/m0/s1.
What are the key properties of (2S)-2-[1-cyclopropyl-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[1-cyclopropyl-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 392.50 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-cyclopropyl-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 71209193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).