1-[2-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]indol-1-yl]ethyl]pyrrolidin-3-ol

C27H24ClN3O — CID 69072598

IUPAC1-[2-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]indol-1-yl]ethyl]pyrrolidin-3-ol
SMILESOC1CCN(CCn2ccc3cc(C#Cc4ccc(-c5ccc(Cl)cc5)cn4)ccc32)C1
InChIInChI=1S/C27H24ClN3O/c28-24-6-3-21(4-7-24)23-5-9-25(29-18-23)8-1-20-2-10-27-22(17-20)11-14-31(27)16-15-30-13-12-26(32)19-30/h2-7,9-11,14,17-18,26,32H,12-13,15-16,19H2
InChIKeyKDEQUPFCFPKNGJ-UHFFFAOYSA-N
MW441.96 g/mol
LogP4.82
Rot. Bonds4

About 1-[2-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]indol-1-yl]ethyl]pyrrolidin-3-ol

1-[2-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]indol-1-yl]ethyl]pyrrolidin-3-ol (PubChem CID 69072598) has the molecular formula C27H24ClN3O and a molecular weight of 441.96 g/mol. Its IUPAC name is 1-[2-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]indol-1-yl]ethyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[2-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]indol-1-yl]ethyl]pyrrolidin-3-ol
PubChem CID69072598
Molecular FormulaC27H24ClN3O
Molecular Weight441.96 g/mol
Exact Mass441.16
IUPAC Name1-[2-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]indol-1-yl]ethyl]pyrrolidin-3-ol
SMILESOC1CCN(CCn2ccc3cc(C#Cc4ccc(-c5ccc(Cl)cc5)cn4)ccc32)C1
InChIInChI=1S/C27H24ClN3O/c28-24-6-3-21(4-7-24)23-5-9-25(29-18-23)8-1-20-2-10-27-22(17-20)11-14-31(27)16-15-30-13-12-26(32)19-30/h2-7,9-11,14,17-18,26,32H,12-13,15-16,19H2
InChIKeyKDEQUPFCFPKNGJ-UHFFFAOYSA-N
XLogP4.82
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.96
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]indol-1-yl]ethyl]pyrrolidin-3-ol?
The IUPAC name of 1-[2-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]indol-1-yl]ethyl]pyrrolidin-3-ol (CID 69072598) is 1-[2-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]indol-1-yl]ethyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[2-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]indol-1-yl]ethyl]pyrrolidin-3-ol?
The canonical SMILES for 1-[2-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]indol-1-yl]ethyl]pyrrolidin-3-ol is OC1CCN(CCn2ccc3cc(C#Cc4ccc(-c5ccc(Cl)cc5)cn4)ccc32)C1.
What is the InChIKey of 1-[2-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]indol-1-yl]ethyl]pyrrolidin-3-ol?
The InChIKey is KDEQUPFCFPKNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O/c28-24-6-3-21(4-7-24)23-5-9-25(29-18-23)8-1-20-2-10-27-22(17-20)11-14-31(27)16-15-30-13-12-26(32)19-30/h2-7,9-11,14,17-18,26,32H,12-13,15-16,19H2.
What are the key properties of 1-[2-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]indol-1-yl]ethyl]pyrrolidin-3-ol?
1-[2-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]indol-1-yl]ethyl]pyrrolidin-3-ol has a molecular weight of 441.96 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]indol-1-yl]ethyl]pyrrolidin-3-ol is sourced from PubChem (CID 69072598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).