7,8-dichloro-1'-ethyl-9-methyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,4'-piperidine]-4-carbonitrile

C19H20Cl2N4O — CID 45029455

IUPAC7,8-dichloro-1'-ethyl-9-methyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,4'-piperidine]-4-carbonitrile
SMILESCCN1CCC2(CC1)NC(=O)c1c(c3ccc(Cl)c(Cl)c3n1C)C2C#N
InChIInChI=1S/C19H20Cl2N4O/c1-3-25-8-6-19(7-9-25)12(10-22)14-11-4-5-13(20)15(21)16(11)24(2)17(14)18(26)23-19/h4-5,12H,3,6-9H2,1-2H3,(H,23,26)
InChIKeyAFDBGHRXCSHKMT-UHFFFAOYSA-N
MW391.30 g/mol
LogP3.69
Rot. Bonds1

About 7,8-dichloro-1'-ethyl-9-methyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,4'-piperidine]-4-carbonitrile

7,8-dichloro-1'-ethyl-9-methyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,4'-piperidine]-4-carbonitrile (PubChem CID 45029455) has the molecular formula C19H20Cl2N4O and a molecular weight of 391.30 g/mol. Its IUPAC name is 7,8-dichloro-1'-ethyl-9-methyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,4'-piperidine]-4-carbonitrile.

Molecular Properties

Compound Name7,8-dichloro-1'-ethyl-9-methyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,4'-piperidine]-4-carbonitrile
PubChem CID45029455
Molecular FormulaC19H20Cl2N4O
Molecular Weight391.30 g/mol
Exact Mass390.10
IUPAC Name7,8-dichloro-1'-ethyl-9-methyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,4'-piperidine]-4-carbonitrile
SMILESCCN1CCC2(CC1)NC(=O)c1c(c3ccc(Cl)c(Cl)c3n1C)C2C#N
InChIInChI=1S/C19H20Cl2N4O/c1-3-25-8-6-19(7-9-25)12(10-22)14-11-4-5-13(20)15(21)16(11)24(2)17(14)18(26)23-19/h4-5,12H,3,6-9H2,1-2H3,(H,23,26)
InChIKeyAFDBGHRXCSHKMT-UHFFFAOYSA-N
XLogP3.69
TPSA61.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.30
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

Spiro[piperidine-4,3'-[3H]pyrido[3,4-b]indole]-4'-carbonitrile, 7',8'-dichloro-1',2',4',9'-tetrahydro-9'-methyl-1'-oxo-
CID 54613583
Bauerine C
CID 189883
6-cyano-N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide
CID 10479822
N-[4-[4-(2,3-Dichlorophenyl)piperazin-1-yl]butyl]3,4-dihydropyrazino[1,2-a]indol-1(2H)-one
CID 11712530
(4R)-7,8-dichloro-1',9-dimethyl-1-oxo-1,2,4,9-tetrahydrospiro(beta-carboline-3,4'-piperidine)-4-carbonitrile
CID 24851688
(4R)-7-chloro-9-methyl-1-oxo-1,2,4,9-tetrahydrospiro(beta-carboline-3,4'-piperidine)-4-carbonitrile
CID 24851689
7,8-Dichloro-3,3,9-trimethyl-1-oxo-2,4-dihydropyrido[3,4-b]indole-4-carbonitrile
CID 45028366
7,3-dimethyl-1-oxo-2,3,4,9-tetrahydro-1H-b-carboline-4-carbonitrile
CID 45028502
3-amino-7,8-dichloro-9-methyl-2H-pyrido[3,4-b]indol-1-one
CID 45029056
7,8-Dichloro-3,3-diethyl-9-methyl-1-oxo-2,4-dihydropyrido[3,4-b]indole-4-carbonitrile
CID 45029057
7,8-Dichloro-1',9-dimethyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,4'-piperidine]-4-carbonitrile
CID 56946086
7',2',4',9'-Tetrahydrospiro(cyclopentane-1,3'-pyrido[3,4-b]indole)-4'-carbonitrile
CID 45028505

Frequently Asked Questions

What is the IUPAC name of 7,8-dichloro-1'-ethyl-9-methyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,4'-piperidine]-4-carbonitrile?
The IUPAC name of 7,8-dichloro-1'-ethyl-9-methyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,4'-piperidine]-4-carbonitrile (CID 45029455) is 7,8-dichloro-1'-ethyl-9-methyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,4'-piperidine]-4-carbonitrile.
What is the SMILES notation for 7,8-dichloro-1'-ethyl-9-methyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,4'-piperidine]-4-carbonitrile?
The canonical SMILES for 7,8-dichloro-1'-ethyl-9-methyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,4'-piperidine]-4-carbonitrile is CCN1CCC2(CC1)NC(=O)c1c(c3ccc(Cl)c(Cl)c3n1C)C2C#N.
What is the InChIKey of 7,8-dichloro-1'-ethyl-9-methyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,4'-piperidine]-4-carbonitrile?
The InChIKey is AFDBGHRXCSHKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N4O/c1-3-25-8-6-19(7-9-25)12(10-22)14-11-4-5-13(20)15(21)16(11)24(2)17(14)18(26)23-19/h4-5,12H,3,6-9H2,1-2H3,(H,23,26).
What are the key properties of 7,8-dichloro-1'-ethyl-9-methyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,4'-piperidine]-4-carbonitrile?
7,8-dichloro-1'-ethyl-9-methyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,4'-piperidine]-4-carbonitrile has a molecular weight of 391.30 g/mol, XLogP of 3.69, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dichloro-1'-ethyl-9-methyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,4'-piperidine]-4-carbonitrile is sourced from PubChem (CID 45029455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).