2-[9-chloro-7-(3,5-dimethyltriazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol

C30H32ClN5O2 — CID 134485988

IUPAC2-[9-chloro-7-(3,5-dimethyltriazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol
SMILESCc1nnn(C)c1-c1cc(Cl)c2c3ncc(C(C)(C)O)cc3n(C(c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C30H32ClN5O2/c1-18-28(35(4)34-33-18)21-14-23(31)26-24(15-21)36(25-16-22(30(2,3)37)17-32-27(25)26)29(19-8-6-5-7-9-19)20-10-12-38-13-11-20/h5-9,14-17,20,29,37H,10-13H2,1-4H3
InChIKeyHZQBOTLXVLMWDK-UHFFFAOYSA-N
MW530.07 g/mol
LogP6.19
Rot. Bonds5

About 2-[9-chloro-7-(3,5-dimethyltriazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol

2-[9-chloro-7-(3,5-dimethyltriazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol (PubChem CID 134485988) has the molecular formula C30H32ClN5O2 and a molecular weight of 530.07 g/mol. Its IUPAC name is 2-[9-chloro-7-(3,5-dimethyltriazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol.

Molecular Properties

Compound Name2-[9-chloro-7-(3,5-dimethyltriazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol
PubChem CID134485988
Molecular FormulaC30H32ClN5O2
Molecular Weight530.07 g/mol
Exact Mass529.22
IUPAC Name2-[9-chloro-7-(3,5-dimethyltriazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol
SMILESCc1nnn(C)c1-c1cc(Cl)c2c3ncc(C(C)(C)O)cc3n(C(c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C30H32ClN5O2/c1-18-28(35(4)34-33-18)21-14-23(31)26-24(15-21)36(25-16-22(30(2,3)37)17-32-27(25)26)29(19-8-6-5-7-9-19)20-10-12-38-13-11-20/h5-9,14-17,20,29,37H,10-13H2,1-4H3
InChIKeyHZQBOTLXVLMWDK-UHFFFAOYSA-N
XLogP6.19
TPSA77.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.07
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[7-(3,5-dimethyltriazol-4-yl)-9-fluoro-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol
CID 134486005
2-[3-(3,5-dimethyltriazol-4-yl)-9-methoxy-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 118196607
2-[5-chloro-10-(3,5-dimethyltriazol-4-yl)-7-[(S)-oxan-4-yl(phenyl)methyl]-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]propan-2-ol
CID 149363318
10-chloro-5-(3,5-dimethyltriazol-4-yl)-13-fluoro-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 122686504
2-[2-chloro-3-(3,5-dimethyltriazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 155182941
3-(3,5-dimethyltriazol-4-yl)-9-fluoro-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylic acid
CID 118196460
2-[11-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl]propan-2-ol
CID 166629275
2-[3-(3,5-dimethyltriazol-4-yl)-5-[(3-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 162046393
1-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-2-methylpropan-2-ol
CID 118196434
2-[5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyltriazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 118201198
2-[7-(3,5-dimethyltriazol-4-yl)-5-[(R)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol
CID 155802732
3-(3,5-dimethyltriazol-4-yl)-9-fluoro-7-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole
CID 118201197

Frequently Asked Questions

What is the IUPAC name of 2-[9-chloro-7-(3,5-dimethyltriazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol?
The IUPAC name of 2-[9-chloro-7-(3,5-dimethyltriazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol (CID 134485988) is 2-[9-chloro-7-(3,5-dimethyltriazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol.
What is the SMILES notation for 2-[9-chloro-7-(3,5-dimethyltriazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol?
The canonical SMILES for 2-[9-chloro-7-(3,5-dimethyltriazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol is Cc1nnn(C)c1-c1cc(Cl)c2c3ncc(C(C)(C)O)cc3n(C(c3ccccc3)C3CCOCC3)c2c1.
What is the InChIKey of 2-[9-chloro-7-(3,5-dimethyltriazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol?
The InChIKey is HZQBOTLXVLMWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN5O2/c1-18-28(35(4)34-33-18)21-14-23(31)26-24(15-21)36(25-16-22(30(2,3)37)17-32-27(25)26)29(19-8-6-5-7-9-19)20-10-12-38-13-11-20/h5-9,14-17,20,29,37H,10-13H2,1-4H3.
What are the key properties of 2-[9-chloro-7-(3,5-dimethyltriazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol?
2-[9-chloro-7-(3,5-dimethyltriazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol has a molecular weight of 530.07 g/mol, XLogP of 6.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-chloro-7-(3,5-dimethyltriazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol is sourced from PubChem (CID 134485988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).