10-(4-chlorobenzoyl)-6,8,9-trifluoro-1,2,3,4-tetrahydropyrimido[1,2-a]indole-7-carbonitrile

C19H11ClF3N3O — CID 147645240

IUPAC10-(4-chlorobenzoyl)-6,8,9-trifluoro-1,2,3,4-tetrahydropyrimido[1,2-a]indole-7-carbonitrile
SMILESN#Cc1c(F)c(F)c2c(C(=O)c3ccc(Cl)cc3)c3n(c2c1F)CCCN3
InChIInChI=1S/C19H11ClF3N3O/c20-10-4-2-9(3-5-10)18(27)13-12-16(23)14(21)11(8-24)15(22)17(12)26-7-1-6-25-19(13)26/h2-5,25H,1,6-7H2
InChIKeyGIKPDNYRKGZQTE-UHFFFAOYSA-N
MW389.76 g/mol
LogP4.63
Rot. Bonds2

About 10-(4-chlorobenzoyl)-6,8,9-trifluoro-1,2,3,4-tetrahydropyrimido[1,2-a]indole-7-carbonitrile

10-(4-chlorobenzoyl)-6,8,9-trifluoro-1,2,3,4-tetrahydropyrimido[1,2-a]indole-7-carbonitrile (PubChem CID 147645240) has the molecular formula C19H11ClF3N3O and a molecular weight of 389.76 g/mol. Its IUPAC name is 10-(4-chlorobenzoyl)-6,8,9-trifluoro-1,2,3,4-tetrahydropyrimido[1,2-a]indole-7-carbonitrile.

Molecular Properties

Compound Name10-(4-chlorobenzoyl)-6,8,9-trifluoro-1,2,3,4-tetrahydropyrimido[1,2-a]indole-7-carbonitrile
PubChem CID147645240
Molecular FormulaC19H11ClF3N3O
Molecular Weight389.76 g/mol
Exact Mass389.05
IUPAC Name10-(4-chlorobenzoyl)-6,8,9-trifluoro-1,2,3,4-tetrahydropyrimido[1,2-a]indole-7-carbonitrile
SMILESN#Cc1c(F)c(F)c2c(C(=O)c3ccc(Cl)cc3)c3n(c2c1F)CCCN3
InChIInChI=1S/C19H11ClF3N3O/c20-10-4-2-9(3-5-10)18(27)13-12-16(23)14(21)11(8-24)15(22)17(12)26-7-1-6-25-19(13)26/h2-5,25H,1,6-7H2
InChIKeyGIKPDNYRKGZQTE-UHFFFAOYSA-N
XLogP4.63
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.76
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-(4-chlorobenzoyl)-6,8,9-trifluoro-1,2,3,4-tetrahydropyrimido[1,2-a]indole-7-carbonitrile?
The IUPAC name of 10-(4-chlorobenzoyl)-6,8,9-trifluoro-1,2,3,4-tetrahydropyrimido[1,2-a]indole-7-carbonitrile (CID 147645240) is 10-(4-chlorobenzoyl)-6,8,9-trifluoro-1,2,3,4-tetrahydropyrimido[1,2-a]indole-7-carbonitrile.
What is the SMILES notation for 10-(4-chlorobenzoyl)-6,8,9-trifluoro-1,2,3,4-tetrahydropyrimido[1,2-a]indole-7-carbonitrile?
The canonical SMILES for 10-(4-chlorobenzoyl)-6,8,9-trifluoro-1,2,3,4-tetrahydropyrimido[1,2-a]indole-7-carbonitrile is N#Cc1c(F)c(F)c2c(C(=O)c3ccc(Cl)cc3)c3n(c2c1F)CCCN3.
What is the InChIKey of 10-(4-chlorobenzoyl)-6,8,9-trifluoro-1,2,3,4-tetrahydropyrimido[1,2-a]indole-7-carbonitrile?
The InChIKey is GIKPDNYRKGZQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClF3N3O/c20-10-4-2-9(3-5-10)18(27)13-12-16(23)14(21)11(8-24)15(22)17(12)26-7-1-6-25-19(13)26/h2-5,25H,1,6-7H2.
What are the key properties of 10-(4-chlorobenzoyl)-6,8,9-trifluoro-1,2,3,4-tetrahydropyrimido[1,2-a]indole-7-carbonitrile?
10-(4-chlorobenzoyl)-6,8,9-trifluoro-1,2,3,4-tetrahydropyrimido[1,2-a]indole-7-carbonitrile has a molecular weight of 389.76 g/mol, XLogP of 4.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-chlorobenzoyl)-6,8,9-trifluoro-1,2,3,4-tetrahydropyrimido[1,2-a]indole-7-carbonitrile is sourced from PubChem (CID 147645240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).