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

C17H16ClF3N4O — CID 177179888

IUPAC4-chloro-8-[(dimethylamino)methyl]-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carboxamide
SMILESCN(C)Cc1ccc2c(c1)c1ncc(C(N)=O)c(Cl)c1n2CC(F)(F)F
InChIInChI=1S/C17H16ClF3N4O/c1-24(2)7-9-3-4-12-10(5-9)14-15(25(12)8-17(19,20)21)13(18)11(6-23-14)16(22)26/h3-6H,7-8H2,1-2H3,(H2,22,26)
InChIKeyGTWRTZMZUBHDSM-UHFFFAOYSA-N
MW384.79 g/mol
LogP3.57
Rot. Bonds4

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

4-chloro-8-[(dimethylamino)methyl]-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carboxamide (PubChem CID 177179888) has the molecular formula C17H16ClF3N4O and a molecular weight of 384.79 g/mol. Its IUPAC name is 4-chloro-8-[(dimethylamino)methyl]-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-8-[(dimethylamino)methyl]-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carboxamide
PubChem CID177179888
Molecular FormulaC17H16ClF3N4O
Molecular Weight384.79 g/mol
Exact Mass384.10
IUPAC Name4-chloro-8-[(dimethylamino)methyl]-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carboxamide
SMILESCN(C)Cc1ccc2c(c1)c1ncc(C(N)=O)c(Cl)c1n2CC(F)(F)F
InChIInChI=1S/C17H16ClF3N4O/c1-24(2)7-9-3-4-12-10(5-9)14-15(25(12)8-17(19,20)21)13(18)11(6-23-14)16(22)26/h3-6H,7-8H2,1-2H3,(H2,22,26)
InChIKeyGTWRTZMZUBHDSM-UHFFFAOYSA-N
XLogP3.57
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.79
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-chloro-8-[(dimethylamino)methyl]-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-2-yl]-N,N-dimethylacetamide
CID 171805391
2-[4-chloro-8-[(dimethylamino)methyl]-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-2-yl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 171805113
1-[4-chloro-2-(2,2,2-trifluoroethoxy)-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]-N,N-dimethylmethanamine
CID 171805442
N-[[4-chloro-8-[(dimethylamino)methyl]-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-2-yl]methyl]cyclopropanecarboxamide
CID 171805210
1-[4-chloro-2-cyclopropyl-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]-N,N-dimethylmethanamine
CID 171805253
2-[4-chloro-8-[(dimethylamino)methyl]-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-2-yl]-N-(oxetan-3-yl)acetamide
CID 171805170
N-[[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]methyl]-N-methyl-2-pyridin-3-ylethanamine
CID 171805423
tert-butyl N-[[8-[(dimethylamino)methyl]-4-oxo-5-(2,2,2-trifluoroethyl)-3H-pyrimido[5,4-b]indol-2-yl]methyl]carbamate
CID 171805470
methyl 8-bromo-4-methoxy-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carboxylate
CID 177179873
4-chloro-N-methyl-N-(pyridin-2-ylmethyl)-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indole-8-carboxamide
CID 171805333
N-[[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]methyl]-1-methylpiperidin-4-amine
CID 171805319
N-[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]pyridine-4-carboxamide
CID 171805321

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-carboxamide?
The IUPAC name of 4-chloro-8-[(dimethylamino)methyl]-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carboxamide (CID 177179888) is 4-chloro-8-[(dimethylamino)methyl]-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carboxamide.
What is the SMILES notation for 4-chloro-8-[(dimethylamino)methyl]-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carboxamide?
The canonical SMILES for 4-chloro-8-[(dimethylamino)methyl]-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carboxamide is CN(C)Cc1ccc2c(c1)c1ncc(C(N)=O)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-carboxamide?
The InChIKey is GTWRTZMZUBHDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3N4O/c1-24(2)7-9-3-4-12-10(5-9)14-15(25(12)8-17(19,20)21)13(18)11(6-23-14)16(22)26/h3-6H,7-8H2,1-2H3,(H2,22,26).
What are the key properties of 4-chloro-8-[(dimethylamino)methyl]-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carboxamide?
4-chloro-8-[(dimethylamino)methyl]-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carboxamide has a molecular weight of 384.79 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 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-carboxamide is sourced from PubChem (CID 177179888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).