3-[5-[[2-(7-chloroquinolin-2-yl)-1-benzofuran-5-yl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propanoic acid

C32H26ClN3O3 — CID 45268266

IUPAC3-[5-[[2-(7-chloroquinolin-2-yl)-1-benzofuran-5-yl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propanoic acid
SMILESO=C(O)CCN1CCc2c(c3ccccc3n2Cc2ccc3oc(-c4ccc5ccc(Cl)cc5n4)cc3c2)C1
InChIInChI=1S/C32H26ClN3O3/c33-23-8-6-21-7-9-26(34-27(21)17-23)31-16-22-15-20(5-10-30(22)39-31)18-36-28-4-2-1-3-24(28)25-19-35(13-11-29(25)36)14-12-32(37)38/h1-10,15-17H,11-14,18-19H2,(H,37,38)
InChIKeyABOXSYZUZSDMTI-UHFFFAOYSA-N
MW536.03 g/mol
LogP7.14
Rot. Bonds6

About 3-[5-[[2-(7-chloroquinolin-2-yl)-1-benzofuran-5-yl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propanoic acid

3-[5-[[2-(7-chloroquinolin-2-yl)-1-benzofuran-5-yl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propanoic acid (PubChem CID 45268266) has the molecular formula C32H26ClN3O3 and a molecular weight of 536.03 g/mol. Its IUPAC name is 3-[5-[[2-(7-chloroquinolin-2-yl)-1-benzofuran-5-yl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[[2-(7-chloroquinolin-2-yl)-1-benzofuran-5-yl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propanoic acid
PubChem CID45268266
Molecular FormulaC32H26ClN3O3
Molecular Weight536.03 g/mol
Exact Mass535.17
IUPAC Name3-[5-[[2-(7-chloroquinolin-2-yl)-1-benzofuran-5-yl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propanoic acid
SMILESO=C(O)CCN1CCc2c(c3ccccc3n2Cc2ccc3oc(-c4ccc5ccc(Cl)cc5n4)cc3c2)C1
InChIInChI=1S/C32H26ClN3O3/c33-23-8-6-21-7-9-26(34-27(21)17-23)31-16-22-15-20(5-10-30(22)39-31)18-36-28-4-2-1-3-24(28)25-19-35(13-11-29(25)36)14-12-32(37)38/h1-10,15-17H,11-14,18-19H2,(H,37,38)
InChIKeyABOXSYZUZSDMTI-UHFFFAOYSA-N
XLogP7.14
TPSA71.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.03
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[2-(7-chloroquinolin-2-yl)-1-benzofuran-5-yl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propanoic acid?
The IUPAC name of 3-[5-[[2-(7-chloroquinolin-2-yl)-1-benzofuran-5-yl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propanoic acid (CID 45268266) is 3-[5-[[2-(7-chloroquinolin-2-yl)-1-benzofuran-5-yl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-[[2-(7-chloroquinolin-2-yl)-1-benzofuran-5-yl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-[[2-(7-chloroquinolin-2-yl)-1-benzofuran-5-yl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propanoic acid is O=C(O)CCN1CCc2c(c3ccccc3n2Cc2ccc3oc(-c4ccc5ccc(Cl)cc5n4)cc3c2)C1.
What is the InChIKey of 3-[5-[[2-(7-chloroquinolin-2-yl)-1-benzofuran-5-yl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propanoic acid?
The InChIKey is ABOXSYZUZSDMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26ClN3O3/c33-23-8-6-21-7-9-26(34-27(21)17-23)31-16-22-15-20(5-10-30(22)39-31)18-36-28-4-2-1-3-24(28)25-19-35(13-11-29(25)36)14-12-32(37)38/h1-10,15-17H,11-14,18-19H2,(H,37,38).
What are the key properties of 3-[5-[[2-(7-chloroquinolin-2-yl)-1-benzofuran-5-yl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propanoic acid?
3-[5-[[2-(7-chloroquinolin-2-yl)-1-benzofuran-5-yl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propanoic acid has a molecular weight of 536.03 g/mol, XLogP of 7.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[2-(7-chloroquinolin-2-yl)-1-benzofuran-5-yl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propanoic acid is sourced from PubChem (CID 45268266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).