4-[8-chloro-5-[(E)-2-pyridin-4-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol

C29H29ClFN3O — CID 59455128

IUPAC4-[8-chloro-5-[(E)-2-pyridin-4-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol
SMILESC/C(=C\n1c2c(c3cc(Cl)ccc31)CN(CCCC(O)c1ccc(F)cc1)CC2)c1ccncc1
InChIInChI=1S/C29H29ClFN3O/c1-20(21-10-13-32-14-11-21)18-34-27-9-6-23(30)17-25(27)26-19-33(16-12-28(26)34)15-2-3-29(35)22-4-7-24(31)8-5-22/h4-11,13-14,17-18,29,35H,2-3,12,15-16,19H2,1H3/b20-18+
InChIKeyWCCCSFXVSSULGO-CZIZESTLSA-N
MW490.02 g/mol
LogP6.72
Rot. Bonds7

About 4-[8-chloro-5-[(E)-2-pyridin-4-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol

4-[8-chloro-5-[(E)-2-pyridin-4-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol (PubChem CID 59455128) has the molecular formula C29H29ClFN3O and a molecular weight of 490.02 g/mol. Its IUPAC name is 4-[8-chloro-5-[(E)-2-pyridin-4-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol.

Molecular Properties

Compound Name4-[8-chloro-5-[(E)-2-pyridin-4-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol
PubChem CID59455128
Molecular FormulaC29H29ClFN3O
Molecular Weight490.02 g/mol
Exact Mass489.20
IUPAC Name4-[8-chloro-5-[(E)-2-pyridin-4-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol
SMILESC/C(=C\n1c2c(c3cc(Cl)ccc31)CN(CCCC(O)c1ccc(F)cc1)CC2)c1ccncc1
InChIInChI=1S/C29H29ClFN3O/c1-20(21-10-13-32-14-11-21)18-34-27-9-6-23(30)17-25(27)26-19-33(16-12-28(26)34)15-2-3-29(35)22-4-7-24(31)8-5-22/h4-11,13-14,17-18,29,35H,2-3,12,15-16,19H2,1H3/b20-18+
InChIKeyWCCCSFXVSSULGO-CZIZESTLSA-N
XLogP6.72
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.02
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[8-chloro-5-[(E)-2-pyridin-4-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[8-chloro-5-[(E)-2-pyridin-4-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol?
The IUPAC name of 4-[8-chloro-5-[(E)-2-pyridin-4-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol (CID 59455128) is 4-[8-chloro-5-[(E)-2-pyridin-4-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol.
What is the SMILES notation for 4-[8-chloro-5-[(E)-2-pyridin-4-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol?
The canonical SMILES for 4-[8-chloro-5-[(E)-2-pyridin-4-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol is C/C(=C\n1c2c(c3cc(Cl)ccc31)CN(CCCC(O)c1ccc(F)cc1)CC2)c1ccncc1.
What is the InChIKey of 4-[8-chloro-5-[(E)-2-pyridin-4-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol?
The InChIKey is WCCCSFXVSSULGO-CZIZESTLSA-N. The full InChI is InChI=1S/C29H29ClFN3O/c1-20(21-10-13-32-14-11-21)18-34-27-9-6-23(30)17-25(27)26-19-33(16-12-28(26)34)15-2-3-29(35)22-4-7-24(31)8-5-22/h4-11,13-14,17-18,29,35H,2-3,12,15-16,19H2,1H3/b20-18+.
What are the key properties of 4-[8-chloro-5-[(E)-2-pyridin-4-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol?
4-[8-chloro-5-[(E)-2-pyridin-4-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol has a molecular weight of 490.02 g/mol, XLogP of 6.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-chloro-5-[(E)-2-pyridin-4-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol is sourced from PubChem (CID 59455128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).