(2S)-2-[4-chloro-3-[[6-methoxy-3-(4-methoxybenzoyl)-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid

C27H25ClN2O6 — CID 25165162

IUPAC(2S)-2-[4-chloro-3-[[6-methoxy-3-(4-methoxybenzoyl)-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid
SMILESCOc1ccc(C(=O)c2c(C)n(Cc3cc(O[C@@H](C)C(=O)O)ccc3Cl)c3nc(OC)ccc23)cc1
InChIInChI=1S/C27H25ClN2O6/c1-15-24(25(31)17-5-7-19(34-3)8-6-17)21-10-12-23(35-4)29-26(21)30(15)14-18-13-20(9-11-22(18)28)36-16(2)27(32)33/h5-13,16H,14H2,1-4H3,(H,32,33)/t16-/m0/s1
InChIKeyNUJTUIGACNSSPN-INIZCTEOSA-N
MW508.96 g/mol
LogP5.15
Rot. Bonds9

About (2S)-2-[4-chloro-3-[[6-methoxy-3-(4-methoxybenzoyl)-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid

(2S)-2-[4-chloro-3-[[6-methoxy-3-(4-methoxybenzoyl)-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid (PubChem CID 25165162) has the molecular formula C27H25ClN2O6 and a molecular weight of 508.96 g/mol. Its IUPAC name is (2S)-2-[4-chloro-3-[[6-methoxy-3-(4-methoxybenzoyl)-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-chloro-3-[[6-methoxy-3-(4-methoxybenzoyl)-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid
PubChem CID25165162
Molecular FormulaC27H25ClN2O6
Molecular Weight508.96 g/mol
Exact Mass508.14
IUPAC Name(2S)-2-[4-chloro-3-[[6-methoxy-3-(4-methoxybenzoyl)-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid
SMILESCOc1ccc(C(=O)c2c(C)n(Cc3cc(O[C@@H](C)C(=O)O)ccc3Cl)c3nc(OC)ccc23)cc1
InChIInChI=1S/C27H25ClN2O6/c1-15-24(25(31)17-5-7-19(34-3)8-6-17)21-10-12-23(35-4)29-26(21)30(15)14-18-13-20(9-11-22(18)28)36-16(2)27(32)33/h5-13,16H,14H2,1-4H3,(H,32,33)/t16-/m0/s1
InChIKeyNUJTUIGACNSSPN-INIZCTEOSA-N
XLogP5.15
TPSA99.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.96
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[4-chloro-3-[[6-methoxy-3-(4-methoxybenzoyl)-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid with MolForge

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Related Compounds

(2-Chloro-phenyl)-[4-(2-ethyl-5,7-dimethyl-imidazo[4,5-b]pyridin-3-ylmethyl)-2,6-dipropyl-phenoxy]-acetic acid
CID 18950609
(S)-2-(4-fluoro-3-((6-methoxy-3-(4-methoxybenzoyl)-2-methyl-1H-pyrrolo[2,3-b]pyridin-1-yl)methyl)phenoxy)propanoic acid
CID 25164959
(S)-2-(2-fluoro-5-((6-methoxy-3-(4-methoxybenzoyl)-2-methyl-1H-pyrrolo[2,3-b]pyridin-1-yl)methyl)phenoxy)propanoic acid
CID 25164960
(S)-2-(2-chloro-5-((6-methoxy-3-(4-methoxybenzoyl)-2-methyl-1H-pyrrolo[2,3-b]pyridin-1-yl)methyl)phenoxy)propanoic acid
CID 25165359
(S)-2-(3-((3-(4-methoxybenzoyl)-2,6-dimethyl-1H-pyrrolo[2,3-b]pyridin-1-yl)methyl)phenoxy)propanoic acid
CID 25165560
(S)-2-(4-fluoro-3-((3-(4-methoxybenzoyl)-2,6-dimethyl-1H-pyrrolo[2,3-b]pyridin-1-yl)methyl)phenoxy)propanoic acid
CID 25058068
(S)-2-(4-chloro-3-((3-(4-chlorophenoxy)-6-fluoro-2-methyl-1H-pyrrolo[2,3-b]pyridin-1-yl)methyl)phenoxy)propanoic acid
CID 25166740
(S)-2-(5-((3-(4-chlorophenoxy)-6-fluoro-2-methyl-1H-pyrrolo[2,3-b]pyridin-1-yl)methyl)-2-fluorophenoxy)propanoic acid
CID 25166743
(S)-2-(4-fluoro-3-((3-(4-methoxybenzoyl)-2-methyl-1H-pyrrolo[2,3-b]pyridin-1-yl)methyl)phenoxy)propanoic acid
CID 25211572
(R)-2-(3-((3-(4-methoxybenzoyl)-2-methyl-1H-pyrrolo[2,3-b]pyridin-1-yl)methyl)phenoxy)propanoic acid
CID 44561770
(S)-2-(3-((3-(4-methoxybenzoyl)-2-methyl-1H-pyrrolo[2,3-b]pyridin-1-yl)methyl)phenoxy)propanoic acid
CID 44561816
(S)-2-(2-fluoro-5-((3-(4-methoxybenzoyl)-2-methyl-1H-pyrrolo[2,3-b]pyridin-1-yl)methyl)phenoxy)propanoic acid
CID 44561817

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-chloro-3-[[6-methoxy-3-(4-methoxybenzoyl)-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid?
The IUPAC name of (2S)-2-[4-chloro-3-[[6-methoxy-3-(4-methoxybenzoyl)-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid (CID 25165162) is (2S)-2-[4-chloro-3-[[6-methoxy-3-(4-methoxybenzoyl)-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[4-chloro-3-[[6-methoxy-3-(4-methoxybenzoyl)-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[4-chloro-3-[[6-methoxy-3-(4-methoxybenzoyl)-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid is COc1ccc(C(=O)c2c(C)n(Cc3cc(O[C@@H](C)C(=O)O)ccc3Cl)c3nc(OC)ccc23)cc1.
What is the InChIKey of (2S)-2-[4-chloro-3-[[6-methoxy-3-(4-methoxybenzoyl)-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid?
The InChIKey is NUJTUIGACNSSPN-INIZCTEOSA-N. The full InChI is InChI=1S/C27H25ClN2O6/c1-15-24(25(31)17-5-7-19(34-3)8-6-17)21-10-12-23(35-4)29-26(21)30(15)14-18-13-20(9-11-22(18)28)36-16(2)27(32)33/h5-13,16H,14H2,1-4H3,(H,32,33)/t16-/m0/s1.
What are the key properties of (2S)-2-[4-chloro-3-[[6-methoxy-3-(4-methoxybenzoyl)-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid?
(2S)-2-[4-chloro-3-[[6-methoxy-3-(4-methoxybenzoyl)-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid has a molecular weight of 508.96 g/mol, XLogP of 5.15, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-chloro-3-[[6-methoxy-3-(4-methoxybenzoyl)-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 25165162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).