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

C17H15Cl2N3O — CID 45028505

IUPAC7,8-dichloro-9-methyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,1'-cyclopentane]-4-carbonitrile
SMILESCn1c2c(c3ccc(Cl)c(Cl)c31)C(C#N)C1(CCCC1)NC2=O
InChIInChI=1S/C17H15Cl2N3O/c1-22-14-9(4-5-11(18)13(14)19)12-10(8-20)17(6-2-3-7-17)21-16(23)15(12)22/h4-5,10H,2-3,6-7H2,1H3,(H,21,23)
InChIKeyMGUOMHQPALZCJI-UHFFFAOYSA-N
MW348.23 g/mol
LogP4.15
Rot. Bonds

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

7,8-dichloro-9-methyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,1'-cyclopentane]-4-carbonitrile (PubChem CID 45028505) has the molecular formula C17H15Cl2N3O and a molecular weight of 348.23 g/mol. Its IUPAC name is 7,8-dichloro-9-methyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,1'-cyclopentane]-4-carbonitrile.

Molecular Properties

Compound Name7,8-dichloro-9-methyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,1'-cyclopentane]-4-carbonitrile
PubChem CID45028505
Molecular FormulaC17H15Cl2N3O
Molecular Weight348.23 g/mol
Exact Mass347.06
IUPAC Name7,8-dichloro-9-methyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,1'-cyclopentane]-4-carbonitrile
SMILESCn1c2c(c3ccc(Cl)c(Cl)c31)C(C#N)C1(CCCC1)NC2=O
InChIInChI=1S/C17H15Cl2N3O/c1-22-14-9(4-5-11(18)13(14)19)12-10(8-20)17(6-2-3-7-17)21-16(23)15(12)22/h4-5,10H,2-3,6-7H2,1H3,(H,21,23)
InChIKeyMGUOMHQPALZCJI-UHFFFAOYSA-N
XLogP4.15
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.23
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7,8-dichloro-9-methyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,1'-cyclopentane]-4-carbonitrile?
The IUPAC name of 7,8-dichloro-9-methyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,1'-cyclopentane]-4-carbonitrile (CID 45028505) is 7,8-dichloro-9-methyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,1'-cyclopentane]-4-carbonitrile.
What is the SMILES notation for 7,8-dichloro-9-methyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,1'-cyclopentane]-4-carbonitrile?
The canonical SMILES for 7,8-dichloro-9-methyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,1'-cyclopentane]-4-carbonitrile is Cn1c2c(c3ccc(Cl)c(Cl)c31)C(C#N)C1(CCCC1)NC2=O.
What is the InChIKey of 7,8-dichloro-9-methyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,1'-cyclopentane]-4-carbonitrile?
The InChIKey is MGUOMHQPALZCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N3O/c1-22-14-9(4-5-11(18)13(14)19)12-10(8-20)17(6-2-3-7-17)21-16(23)15(12)22/h4-5,10H,2-3,6-7H2,1H3,(H,21,23).
What are the key properties of 7,8-dichloro-9-methyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,1'-cyclopentane]-4-carbonitrile?
7,8-dichloro-9-methyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,1'-cyclopentane]-4-carbonitrile has a molecular weight of 348.23 g/mol, XLogP of 4.15, 0 rotatable bonds, 1 hydrogen bond donors, and 3 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-3,1'-cyclopentane]-4-carbonitrile is sourced from PubChem (CID 45028505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).