4-chloro-8-(piperazin-1-ylmethyl)-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carbonitrile

C19H17ClF3N5 — CID 177179870

IUPAC4-chloro-8-(piperazin-1-ylmethyl)-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carbonitrile
SMILESN#Cc1cnc2c3cc(CN4CCNCC4)ccc3n(CC(F)(F)F)c2c1Cl
InChIInChI=1S/C19H17ClF3N5/c20-16-13(8-24)9-26-17-14-7-12(10-27-5-3-25-4-6-27)1-2-15(14)28(18(16)17)11-19(21,22)23/h1-2,7,9,25H,3-6,10-11H2
InChIKeySHTVLASJRPQSCR-UHFFFAOYSA-N
MW407.83 g/mol
LogP3.68
Rot. Bonds3

About 4-chloro-8-(piperazin-1-ylmethyl)-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carbonitrile

4-chloro-8-(piperazin-1-ylmethyl)-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carbonitrile (PubChem CID 177179870) has the molecular formula C19H17ClF3N5 and a molecular weight of 407.83 g/mol. Its IUPAC name is 4-chloro-8-(piperazin-1-ylmethyl)-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carbonitrile.

Molecular Properties

Compound Name4-chloro-8-(piperazin-1-ylmethyl)-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carbonitrile
PubChem CID177179870
Molecular FormulaC19H17ClF3N5
Molecular Weight407.83 g/mol
Exact Mass407.11
IUPAC Name4-chloro-8-(piperazin-1-ylmethyl)-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carbonitrile
SMILESN#Cc1cnc2c3cc(CN4CCNCC4)ccc3n(CC(F)(F)F)c2c1Cl
InChIInChI=1S/C19H17ClF3N5/c20-16-13(8-24)9-26-17-14-7-12(10-27-5-3-25-4-6-27)1-2-15(14)28(18(16)17)11-19(21,22)23/h1-2,7,9,25H,3-6,10-11H2
InChIKeySHTVLASJRPQSCR-UHFFFAOYSA-N
XLogP3.68
TPSA56.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.83
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-8-(piperazin-1-ylmethyl)-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carbonitrile?
The IUPAC name of 4-chloro-8-(piperazin-1-ylmethyl)-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carbonitrile (CID 177179870) is 4-chloro-8-(piperazin-1-ylmethyl)-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carbonitrile.
What is the SMILES notation for 4-chloro-8-(piperazin-1-ylmethyl)-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carbonitrile?
The canonical SMILES for 4-chloro-8-(piperazin-1-ylmethyl)-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carbonitrile is N#Cc1cnc2c3cc(CN4CCNCC4)ccc3n(CC(F)(F)F)c2c1Cl.
What is the InChIKey of 4-chloro-8-(piperazin-1-ylmethyl)-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carbonitrile?
The InChIKey is SHTVLASJRPQSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3N5/c20-16-13(8-24)9-26-17-14-7-12(10-27-5-3-25-4-6-27)1-2-15(14)28(18(16)17)11-19(21,22)23/h1-2,7,9,25H,3-6,10-11H2.
What are the key properties of 4-chloro-8-(piperazin-1-ylmethyl)-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carbonitrile?
4-chloro-8-(piperazin-1-ylmethyl)-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carbonitrile has a molecular weight of 407.83 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-8-(piperazin-1-ylmethyl)-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carbonitrile is sourced from PubChem (CID 177179870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).