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

C17H16Cl2N4O — CID 54613583

IUPAC7,8-dichloro-9-methyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,4'-piperidine]-4-carbonitrile
SMILESCn1c2c(c3ccc(Cl)c(Cl)c31)C(C#N)C1(CCNCC1)NC2=O
InChIInChI=1S/C17H16Cl2N4O/c1-23-14-9(2-3-11(18)13(14)19)12-10(8-20)17(4-6-21-7-5-17)22-16(24)15(12)23/h2-3,10,21H,4-7H2,1H3,(H,22,24)
InChIKeyOWAWOKKHZNRHGV-UHFFFAOYSA-N
MW363.25 g/mol
LogP2.96
Rot. Bonds

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

7,8-dichloro-9-methyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,4'-piperidine]-4-carbonitrile (PubChem CID 54613583) has the molecular formula C17H16Cl2N4O and a molecular weight of 363.25 g/mol. Its IUPAC name is 7,8-dichloro-9-methyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,4'-piperidine]-4-carbonitrile.

Molecular Properties

Compound Name7,8-dichloro-9-methyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,4'-piperidine]-4-carbonitrile
PubChem CID54613583
Molecular FormulaC17H16Cl2N4O
Molecular Weight363.25 g/mol
Exact Mass362.07
IUPAC Name7,8-dichloro-9-methyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,4'-piperidine]-4-carbonitrile
SMILESCn1c2c(c3ccc(Cl)c(Cl)c31)C(C#N)C1(CCNCC1)NC2=O
InChIInChI=1S/C17H16Cl2N4O/c1-23-14-9(2-3-11(18)13(14)19)12-10(8-20)17(4-6-21-7-5-17)22-16(24)15(12)23/h2-3,10,21H,4-7H2,1H3,(H,22,24)
InChIKeyOWAWOKKHZNRHGV-UHFFFAOYSA-N
XLogP2.96
TPSA69.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.25
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Bauerine C
CID 189883
N-(4-(4-(2,3-dichlorophenyl)piperazin-1-yl)butyl)-1H-indole-2-carboxamide
CID 10456166
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
N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-1H-indole-2-carboxamide
CID 42626103
N-[[(1R,2R)-2-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]cyclopropyl]methyl]-1H-indole-2-carboxamide
CID 137650746
N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide;hydrochloride
CID 145990000
6,7-dichloro-N-(4-methylcyclohexyl)-1H-indole-2-carboxamide
CID 72711188
(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

Frequently Asked Questions

What is the IUPAC name of 7,8-dichloro-9-methyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,4'-piperidine]-4-carbonitrile?
The IUPAC name of 7,8-dichloro-9-methyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,4'-piperidine]-4-carbonitrile (CID 54613583) is 7,8-dichloro-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-9-methyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,4'-piperidine]-4-carbonitrile?
The canonical SMILES for 7,8-dichloro-9-methyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,4'-piperidine]-4-carbonitrile is Cn1c2c(c3ccc(Cl)c(Cl)c31)C(C#N)C1(CCNCC1)NC2=O.
What is the InChIKey of 7,8-dichloro-9-methyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,4'-piperidine]-4-carbonitrile?
The InChIKey is OWAWOKKHZNRHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N4O/c1-23-14-9(2-3-11(18)13(14)19)12-10(8-20)17(4-6-21-7-5-17)22-16(24)15(12)23/h2-3,10,21H,4-7H2,1H3,(H,22,24).
What are the key properties of 7,8-dichloro-9-methyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,4'-piperidine]-4-carbonitrile?
7,8-dichloro-9-methyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,4'-piperidine]-4-carbonitrile has a molecular weight of 363.25 g/mol, XLogP of 2.96, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dichloro-9-methyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,4'-piperidine]-4-carbonitrile is sourced from PubChem (CID 54613583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).