4-chloro-8-[(dimethylamino)methyl]-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carbonitrile

C17H14ClF3N4 — CID 177179898

IUPAC4-chloro-8-[(dimethylamino)methyl]-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carbonitrile
SMILESCN(C)Cc1ccc2c(c1)c1ncc(C#N)c(Cl)c1n2CC(F)(F)F
InChIInChI=1S/C17H14ClF3N4/c1-24(2)8-10-3-4-13-12(5-10)15-16(25(13)9-17(19,20)21)14(18)11(6-22)7-23-15/h3-5,7H,8-9H2,1-2H3
InChIKeyAOXBSZJBVVKGMT-UHFFFAOYSA-N
MW366.77 g/mol
LogP4.34
Rot. Bonds3

About 4-chloro-8-[(dimethylamino)methyl]-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carbonitrile

4-chloro-8-[(dimethylamino)methyl]-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carbonitrile (PubChem CID 177179898) has the molecular formula C17H14ClF3N4 and a molecular weight of 366.77 g/mol. Its IUPAC name is 4-chloro-8-[(dimethylamino)methyl]-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carbonitrile.

Molecular Properties

Compound Name4-chloro-8-[(dimethylamino)methyl]-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carbonitrile
PubChem CID177179898
Molecular FormulaC17H14ClF3N4
Molecular Weight366.77 g/mol
Exact Mass366.09
IUPAC Name4-chloro-8-[(dimethylamino)methyl]-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carbonitrile
SMILESCN(C)Cc1ccc2c(c1)c1ncc(C#N)c(Cl)c1n2CC(F)(F)F
InChIInChI=1S/C17H14ClF3N4/c1-24(2)8-10-3-4-13-12(5-10)15-16(25(13)9-17(19,20)21)14(18)11(6-22)7-23-15/h3-5,7H,8-9H2,1-2H3
InChIKeyAOXBSZJBVVKGMT-UHFFFAOYSA-N
XLogP4.34
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.77
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-8-[(dimethylamino)methyl]-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carbonitrile?
The IUPAC name of 4-chloro-8-[(dimethylamino)methyl]-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carbonitrile (CID 177179898) is 4-chloro-8-[(dimethylamino)methyl]-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carbonitrile.
What is the SMILES notation for 4-chloro-8-[(dimethylamino)methyl]-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carbonitrile?
The canonical SMILES for 4-chloro-8-[(dimethylamino)methyl]-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carbonitrile is CN(C)Cc1ccc2c(c1)c1ncc(C#N)c(Cl)c1n2CC(F)(F)F.
What is the InChIKey of 4-chloro-8-[(dimethylamino)methyl]-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carbonitrile?
The InChIKey is AOXBSZJBVVKGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3N4/c1-24(2)8-10-3-4-13-12(5-10)15-16(25(13)9-17(19,20)21)14(18)11(6-22)7-23-15/h3-5,7H,8-9H2,1-2H3.
What are the key properties of 4-chloro-8-[(dimethylamino)methyl]-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carbonitrile?
4-chloro-8-[(dimethylamino)methyl]-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carbonitrile has a molecular weight of 366.77 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-8-[(dimethylamino)methyl]-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carbonitrile is sourced from PubChem (CID 177179898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).