4-chloro-8-[(4-methylpiperazin-1-yl)methyl]-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carbonitrile

C20H19ClF3N5 — CID 177179895

IUPAC4-chloro-8-[(4-methylpiperazin-1-yl)methyl]-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carbonitrile
SMILESCN1CCN(Cc2ccc3c(c2)c2ncc(C#N)c(Cl)c2n3CC(F)(F)F)CC1
InChIInChI=1S/C20H19ClF3N5/c1-27-4-6-28(7-5-27)11-13-2-3-16-15(8-13)18-19(29(16)12-20(22,23)24)17(21)14(9-25)10-26-18/h2-3,8,10H,4-7,11-12H2,1H3
InChIKeyHNNXRDVZECYSKQ-UHFFFAOYSA-N
MW421.85 g/mol
LogP4.02
Rot. Bonds3

About 4-chloro-8-[(4-methylpiperazin-1-yl)methyl]-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carbonitrile

4-chloro-8-[(4-methylpiperazin-1-yl)methyl]-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carbonitrile (PubChem CID 177179895) has the molecular formula C20H19ClF3N5 and a molecular weight of 421.85 g/mol. Its IUPAC name is 4-chloro-8-[(4-methylpiperazin-1-yl)methyl]-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carbonitrile.

Molecular Properties

Compound Name4-chloro-8-[(4-methylpiperazin-1-yl)methyl]-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carbonitrile
PubChem CID177179895
Molecular FormulaC20H19ClF3N5
Molecular Weight421.85 g/mol
Exact Mass421.13
IUPAC Name4-chloro-8-[(4-methylpiperazin-1-yl)methyl]-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carbonitrile
SMILESCN1CCN(Cc2ccc3c(c2)c2ncc(C#N)c(Cl)c2n3CC(F)(F)F)CC1
InChIInChI=1S/C20H19ClF3N5/c1-27-4-6-28(7-5-27)11-13-2-3-16-15(8-13)18-19(29(16)12-20(22,23)24)17(21)14(9-25)10-26-18/h2-3,8,10H,4-7,11-12H2,1H3
InChIKeyHNNXRDVZECYSKQ-UHFFFAOYSA-N
XLogP4.02
TPSA48.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.85
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-8-[(4-methylpiperazin-1-yl)methyl]-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carbonitrile?
The IUPAC name of 4-chloro-8-[(4-methylpiperazin-1-yl)methyl]-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carbonitrile (CID 177179895) is 4-chloro-8-[(4-methylpiperazin-1-yl)methyl]-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carbonitrile.
What is the SMILES notation for 4-chloro-8-[(4-methylpiperazin-1-yl)methyl]-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carbonitrile?
The canonical SMILES for 4-chloro-8-[(4-methylpiperazin-1-yl)methyl]-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carbonitrile is CN1CCN(Cc2ccc3c(c2)c2ncc(C#N)c(Cl)c2n3CC(F)(F)F)CC1.
What is the InChIKey of 4-chloro-8-[(4-methylpiperazin-1-yl)methyl]-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carbonitrile?
The InChIKey is HNNXRDVZECYSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3N5/c1-27-4-6-28(7-5-27)11-13-2-3-16-15(8-13)18-19(29(16)12-20(22,23)24)17(21)14(9-25)10-26-18/h2-3,8,10H,4-7,11-12H2,1H3.
What are the key properties of 4-chloro-8-[(4-methylpiperazin-1-yl)methyl]-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carbonitrile?
4-chloro-8-[(4-methylpiperazin-1-yl)methyl]-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carbonitrile has a molecular weight of 421.85 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-8-[(4-methylpiperazin-1-yl)methyl]-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carbonitrile is sourced from PubChem (CID 177179895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).