7,8-dichloro-9-methyl-3,4-dihydro-2H-pyrido[3,4-b]indol-1-one

C12H10Cl2N2O — CID 16750616

IUPAC7,8-dichloro-9-methyl-3,4-dihydro-2H-pyrido[3,4-b]indol-1-one
SMILESCn1c2c(c3ccc(Cl)c(Cl)c31)CCNC2=O
InChIInChI=1S/C12H10Cl2N2O/c1-16-10-6(2-3-8(13)9(10)14)7-4-5-15-12(17)11(7)16/h2-3H,4-5H2,1H3,(H,15,17)
InChIKeyMYIBLDZPAOEFTB-UHFFFAOYSA-N
MW269.13 g/mol
LogP2.77
Rot. Bonds

About 7,8-dichloro-9-methyl-3,4-dihydro-2H-pyrido[3,4-b]indol-1-one

7,8-dichloro-9-methyl-3,4-dihydro-2H-pyrido[3,4-b]indol-1-one (PubChem CID 16750616) has the molecular formula C12H10Cl2N2O and a molecular weight of 269.13 g/mol. Its IUPAC name is 7,8-dichloro-9-methyl-3,4-dihydro-2H-pyrido[3,4-b]indol-1-one.

Molecular Properties

Compound Name7,8-dichloro-9-methyl-3,4-dihydro-2H-pyrido[3,4-b]indol-1-one
PubChem CID16750616
Molecular FormulaC12H10Cl2N2O
Molecular Weight269.13 g/mol
Exact Mass268.02
IUPAC Name7,8-dichloro-9-methyl-3,4-dihydro-2H-pyrido[3,4-b]indol-1-one
SMILESCn1c2c(c3ccc(Cl)c(Cl)c31)CCNC2=O
InChIInChI=1S/C12H10Cl2N2O/c1-16-10-6(2-3-8(13)9(10)14)7-4-5-15-12(17)11(7)16/h2-3H,4-5H2,1H3,(H,15,17)
InChIKeyMYIBLDZPAOEFTB-UHFFFAOYSA-N
XLogP2.77
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.13
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5-chloro-1H-indol-2-yl)(piperazino)methanone
CID 21638785
1-[2-(4-chlorophenyl)ethyl]-N-[1-(propan-2-yl)piperidin-4-yl]-1H-indole-2-carboxamide
CID 20801009
1-[(3-chlorophenyl)methyl]-N-[1-(propan-2-yl)piperidin-4-yl]-1H-indole-2-carboxamide
CID 20801045
1-{[(3-chlorophenyl)carbamoyl]methyl}-N-[1-(propan-2-yl)piperidin-4-yl]-1H-indole-2-carboxamide
CID 23647200
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
5,8-dichloro-2,3,4,9-tetrahydro-1H-beta-carbolin-1-one
CID 665194
Bauerine C
CID 189883
N-(4-(4-(2,3-dichlorophenyl)piperazin-1-yl)butyl)-1H-indole-2-carboxamide
CID 10456166
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
1H-Pyrido(3,4-b)indol-1-one, 2,3,4,9-tetrahydro-6-chloro-
CID 197964
1-(3-chlorophenyl)-N-[1-(propan-2-yl)piperidin-4-yl]-1H-indole-2-carboxamide
CID 20801048

Frequently Asked Questions

What is the IUPAC name of 7,8-dichloro-9-methyl-3,4-dihydro-2H-pyrido[3,4-b]indol-1-one?
The IUPAC name of 7,8-dichloro-9-methyl-3,4-dihydro-2H-pyrido[3,4-b]indol-1-one (CID 16750616) is 7,8-dichloro-9-methyl-3,4-dihydro-2H-pyrido[3,4-b]indol-1-one.
What is the SMILES notation for 7,8-dichloro-9-methyl-3,4-dihydro-2H-pyrido[3,4-b]indol-1-one?
The canonical SMILES for 7,8-dichloro-9-methyl-3,4-dihydro-2H-pyrido[3,4-b]indol-1-one is Cn1c2c(c3ccc(Cl)c(Cl)c31)CCNC2=O.
What is the InChIKey of 7,8-dichloro-9-methyl-3,4-dihydro-2H-pyrido[3,4-b]indol-1-one?
The InChIKey is MYIBLDZPAOEFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N2O/c1-16-10-6(2-3-8(13)9(10)14)7-4-5-15-12(17)11(7)16/h2-3H,4-5H2,1H3,(H,15,17).
What are the key properties of 7,8-dichloro-9-methyl-3,4-dihydro-2H-pyrido[3,4-b]indol-1-one?
7,8-dichloro-9-methyl-3,4-dihydro-2H-pyrido[3,4-b]indol-1-one has a molecular weight of 269.13 g/mol, XLogP of 2.77, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dichloro-9-methyl-3,4-dihydro-2H-pyrido[3,4-b]indol-1-one is sourced from PubChem (CID 16750616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).