4-[[4-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]methyl]benzoic acid

C34H31N3O3 — CID 175102727

IUPAC4-[[4-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cc2ccc(N3CCCC3c3ccccc3C3CC3)cc2Oc2cnc3[nH]ccc3c2)cc1
InChIInChI=1S/C34H31N3O3/c38-34(39)24-9-7-22(8-10-24)18-25-13-14-27(20-32(25)40-28-19-26-15-16-35-33(26)36-21-28)37-17-3-6-31(37)30-5-2-1-4-29(30)23-11-12-23/h1-2,4-5,7-10,13-16,19-21,23,31H,3,6,11-12,17-18H2,(H,35,36)(H,38,39)
InChIKeyQFQNFVGSZNVPLH-UHFFFAOYSA-N
MW529.64 g/mol
LogP7.86
Rot. Bonds8

About 4-[[4-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]methyl]benzoic acid

4-[[4-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]methyl]benzoic acid (PubChem CID 175102727) has the molecular formula C34H31N3O3 and a molecular weight of 529.64 g/mol. Its IUPAC name is 4-[[4-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]methyl]benzoic acid
PubChem CID175102727
Molecular FormulaC34H31N3O3
Molecular Weight529.64 g/mol
Exact Mass529.24
IUPAC Name4-[[4-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cc2ccc(N3CCCC3c3ccccc3C3CC3)cc2Oc2cnc3[nH]ccc3c2)cc1
InChIInChI=1S/C34H31N3O3/c38-34(39)24-9-7-22(8-10-24)18-25-13-14-27(20-32(25)40-28-19-26-15-16-35-33(26)36-21-28)37-17-3-6-31(37)30-5-2-1-4-29(30)23-11-12-23/h1-2,4-5,7-10,13-16,19-21,23,31H,3,6,11-12,17-18H2,(H,35,36)(H,38,39)
InChIKeyQFQNFVGSZNVPLH-UHFFFAOYSA-N
XLogP7.86
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.64
LogP ≤ 57.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]methyl]benzoic acid?
The IUPAC name of 4-[[4-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]methyl]benzoic acid (CID 175102727) is 4-[[4-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]methyl]benzoic acid is O=C(O)c1ccc(Cc2ccc(N3CCCC3c3ccccc3C3CC3)cc2Oc2cnc3[nH]ccc3c2)cc1.
What is the InChIKey of 4-[[4-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]methyl]benzoic acid?
The InChIKey is QFQNFVGSZNVPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N3O3/c38-34(39)24-9-7-22(8-10-24)18-25-13-14-27(20-32(25)40-28-19-26-15-16-35-33(26)36-21-28)37-17-3-6-31(37)30-5-2-1-4-29(30)23-11-12-23/h1-2,4-5,7-10,13-16,19-21,23,31H,3,6,11-12,17-18H2,(H,35,36)(H,38,39).
What are the key properties of 4-[[4-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]methyl]benzoic acid?
4-[[4-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]methyl]benzoic acid has a molecular weight of 529.64 g/mol, XLogP of 7.86, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]methyl]benzoic acid is sourced from PubChem (CID 175102727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).