(2S)-2-[3-[3-[3-(3-ethylbenzoyl)-2-methylpyrrolo[3,2-b]pyridin-1-yl]phenyl]prop-2-enoxy]propanoic acid

C29H28N2O4 — CID 91041063

IUPAC(2S)-2-[3-[3-[3-(3-ethylbenzoyl)-2-methylpyrrolo[3,2-b]pyridin-1-yl]phenyl]prop-2-enoxy]propanoic acid
SMILESCCc1cccc(C(=O)c2c(C)n(-c3cccc(C=CCO[C@@H](C)C(=O)O)c3)c3cccnc23)c1
InChIInChI=1S/C29H28N2O4/c1-4-21-9-5-12-23(17-21)28(32)26-19(2)31(25-14-7-15-30-27(25)26)24-13-6-10-22(18-24)11-8-16-35-20(3)29(33)34/h5-15,17-18,20H,4,16H2,1-3H3,(H,33,34)/t20-/m0/s1
InChIKeyWHBPDPLPXVSUPY-FQEVSTJZSA-N
MW468.55 g/mol
LogP5.63
Rot. Bonds9

About (2S)-2-[3-[3-[3-(3-ethylbenzoyl)-2-methylpyrrolo[3,2-b]pyridin-1-yl]phenyl]prop-2-enoxy]propanoic acid

(2S)-2-[3-[3-[3-(3-ethylbenzoyl)-2-methylpyrrolo[3,2-b]pyridin-1-yl]phenyl]prop-2-enoxy]propanoic acid (PubChem CID 91041063) has the molecular formula C29H28N2O4 and a molecular weight of 468.55 g/mol. Its IUPAC name is (2S)-2-[3-[3-[3-(3-ethylbenzoyl)-2-methylpyrrolo[3,2-b]pyridin-1-yl]phenyl]prop-2-enoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-[3-[3-(3-ethylbenzoyl)-2-methylpyrrolo[3,2-b]pyridin-1-yl]phenyl]prop-2-enoxy]propanoic acid
PubChem CID91041063
Molecular FormulaC29H28N2O4
Molecular Weight468.55 g/mol
Exact Mass468.20
IUPAC Name(2S)-2-[3-[3-[3-(3-ethylbenzoyl)-2-methylpyrrolo[3,2-b]pyridin-1-yl]phenyl]prop-2-enoxy]propanoic acid
SMILESCCc1cccc(C(=O)c2c(C)n(-c3cccc(C=CCO[C@@H](C)C(=O)O)c3)c3cccnc23)c1
InChIInChI=1S/C29H28N2O4/c1-4-21-9-5-12-23(17-21)28(32)26-19(2)31(25-14-7-15-30-27(25)26)24-13-6-10-22(18-24)11-8-16-35-20(3)29(33)34/h5-15,17-18,20H,4,16H2,1-3H3,(H,33,34)/t20-/m0/s1
InChIKeyWHBPDPLPXVSUPY-FQEVSTJZSA-N
XLogP5.63
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.55
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[3-[3-(3-ethylbenzoyl)-2-methylpyrrolo[3,2-b]pyridin-1-yl]phenyl]prop-2-enoxy]propanoic acid?
The IUPAC name of (2S)-2-[3-[3-[3-(3-ethylbenzoyl)-2-methylpyrrolo[3,2-b]pyridin-1-yl]phenyl]prop-2-enoxy]propanoic acid (CID 91041063) is (2S)-2-[3-[3-[3-(3-ethylbenzoyl)-2-methylpyrrolo[3,2-b]pyridin-1-yl]phenyl]prop-2-enoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[3-[3-[3-(3-ethylbenzoyl)-2-methylpyrrolo[3,2-b]pyridin-1-yl]phenyl]prop-2-enoxy]propanoic acid?
The canonical SMILES for (2S)-2-[3-[3-[3-(3-ethylbenzoyl)-2-methylpyrrolo[3,2-b]pyridin-1-yl]phenyl]prop-2-enoxy]propanoic acid is CCc1cccc(C(=O)c2c(C)n(-c3cccc(C=CCO[C@@H](C)C(=O)O)c3)c3cccnc23)c1.
What is the InChIKey of (2S)-2-[3-[3-[3-(3-ethylbenzoyl)-2-methylpyrrolo[3,2-b]pyridin-1-yl]phenyl]prop-2-enoxy]propanoic acid?
The InChIKey is WHBPDPLPXVSUPY-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H28N2O4/c1-4-21-9-5-12-23(17-21)28(32)26-19(2)31(25-14-7-15-30-27(25)26)24-13-6-10-22(18-24)11-8-16-35-20(3)29(33)34/h5-15,17-18,20H,4,16H2,1-3H3,(H,33,34)/t20-/m0/s1.
What are the key properties of (2S)-2-[3-[3-[3-(3-ethylbenzoyl)-2-methylpyrrolo[3,2-b]pyridin-1-yl]phenyl]prop-2-enoxy]propanoic acid?
(2S)-2-[3-[3-[3-(3-ethylbenzoyl)-2-methylpyrrolo[3,2-b]pyridin-1-yl]phenyl]prop-2-enoxy]propanoic acid has a molecular weight of 468.55 g/mol, XLogP of 5.63, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[3-[3-(3-ethylbenzoyl)-2-methylpyrrolo[3,2-b]pyridin-1-yl]phenyl]prop-2-enoxy]propanoic acid is sourced from PubChem (CID 91041063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).