2-[5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(4,5-dimethyltriazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol

C31H33F2N5O — CID 118196731

IUPAC2-[5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(4,5-dimethyltriazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol
SMILESCC1=NN=NC1(C)c1cnc2c3ccc(C(C)(C)O)cc3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1
InChIInChI=1S/C31H33F2N5O/c1-19-30(4,36-37-35-19)23-17-26-27(34-18-23)24-11-10-22(29(2,3)39)16-25(24)38(26)28(20-8-6-5-7-9-20)21-12-14-31(32,33)15-13-21/h5-11,16-18,21,28,39H,12-15H2,1-4H3
InChIKeyVJQKQUYXOBYLFI-UHFFFAOYSA-N
MW529.64 g/mol
LogP7.89
Rot. Bonds5

About 2-[5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(4,5-dimethyltriazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol

2-[5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(4,5-dimethyltriazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol (PubChem CID 118196731) has the molecular formula C31H33F2N5O and a molecular weight of 529.64 g/mol. Its IUPAC name is 2-[5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(4,5-dimethyltriazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol.

Molecular Properties

Compound Name2-[5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(4,5-dimethyltriazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol
PubChem CID118196731
Molecular FormulaC31H33F2N5O
Molecular Weight529.64 g/mol
Exact Mass529.27
IUPAC Name2-[5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(4,5-dimethyltriazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol
SMILESCC1=NN=NC1(C)c1cnc2c3ccc(C(C)(C)O)cc3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1
InChIInChI=1S/C31H33F2N5O/c1-19-30(4,36-37-35-19)23-17-26-27(34-18-23)24-11-10-22(29(2,3)39)16-25(24)38(26)28(20-8-6-5-7-9-20)21-12-14-31(32,33)15-13-21/h5-11,16-18,21,28,39H,12-15H2,1-4H3
InChIKeyVJQKQUYXOBYLFI-UHFFFAOYSA-N
XLogP7.89
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.64
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(4,5-dimethyltriazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-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 2-[5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(4,5-dimethyltriazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol?
The IUPAC name of 2-[5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(4,5-dimethyltriazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol (CID 118196731) is 2-[5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(4,5-dimethyltriazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol.
What is the SMILES notation for 2-[5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(4,5-dimethyltriazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol?
The canonical SMILES for 2-[5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(4,5-dimethyltriazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol is CC1=NN=NC1(C)c1cnc2c3ccc(C(C)(C)O)cc3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1.
What is the InChIKey of 2-[5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(4,5-dimethyltriazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol?
The InChIKey is VJQKQUYXOBYLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F2N5O/c1-19-30(4,36-37-35-19)23-17-26-27(34-18-23)24-11-10-22(29(2,3)39)16-25(24)38(26)28(20-8-6-5-7-9-20)21-12-14-31(32,33)15-13-21/h5-11,16-18,21,28,39H,12-15H2,1-4H3.
What are the key properties of 2-[5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(4,5-dimethyltriazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol?
2-[5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(4,5-dimethyltriazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol has a molecular weight of 529.64 g/mol, XLogP of 7.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(4,5-dimethyltriazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol is sourced from PubChem (CID 118196731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).