(6-chloro-7-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-(3-chlorophenyl)methanone

C19H16Cl2N2O — CID 159614505

IUPAC(6-chloro-7-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-(3-chlorophenyl)methanone
SMILESCc1cc2[nH]c3c(c2cc1Cl)CCN(C(=O)c1cccc(Cl)c1)C3
InChIInChI=1S/C19H16Cl2N2O/c1-11-7-17-15(9-16(11)21)14-5-6-23(10-18(14)22-17)19(24)12-3-2-4-13(20)8-12/h2-4,7-9,22H,5-6,10H2,1H3
InChIKeyMNCPZEDMUCAGPE-UHFFFAOYSA-N
MW359.26 g/mol
LogP4.98
Rot. Bonds1

About (6-chloro-7-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-(3-chlorophenyl)methanone

(6-chloro-7-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-(3-chlorophenyl)methanone (PubChem CID 159614505) has the molecular formula C19H16Cl2N2O and a molecular weight of 359.26 g/mol. Its IUPAC name is (6-chloro-7-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-(3-chlorophenyl)methanone.

Molecular Properties

Compound Name(6-chloro-7-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-(3-chlorophenyl)methanone
PubChem CID159614505
Molecular FormulaC19H16Cl2N2O
Molecular Weight359.26 g/mol
Exact Mass358.06
IUPAC Name(6-chloro-7-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-(3-chlorophenyl)methanone
SMILESCc1cc2[nH]c3c(c2cc1Cl)CCN(C(=O)c1cccc(Cl)c1)C3
InChIInChI=1S/C19H16Cl2N2O/c1-11-7-17-15(9-16(11)21)14-5-6-23(10-18(14)22-17)19(24)12-3-2-4-13(20)8-12/h2-4,7-9,22H,5-6,10H2,1H3
InChIKeyMNCPZEDMUCAGPE-UHFFFAOYSA-N
XLogP4.98
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.26
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3-amino-5-chlorophenyl)-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 146387991
[3-chloro-5-(hydroxymethyl)phenyl]-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 146387934
(3-methoxyphenyl)-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 11594688
(7-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2-methylphenyl)methanone
CID 113089789
[3-(2-aminoethyl)-5-chlorophenyl]-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 146387935
(2-bromo-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-(3-chlorophenyl)methanone
CID 112533950
(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-[3-hydroxy-4-(trifluoromethyl)phenyl]methanone
CID 146387755
(3-methylphenyl)-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 113089543
(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-(2-methylphenyl)methanone
CID 113090173
(3-chlorophenyl)-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone
CID 108750013
5-(3-chlorobenzoyl)-N,N-dimethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide
CID 91914413
(2R)-2-(chloroamino)-3-(3-chlorophenyl)-1-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one
CID 153405493

Frequently Asked Questions

What is the IUPAC name of (6-chloro-7-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-(3-chlorophenyl)methanone?
The IUPAC name of (6-chloro-7-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-(3-chlorophenyl)methanone (CID 159614505) is (6-chloro-7-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-(3-chlorophenyl)methanone.
What is the SMILES notation for (6-chloro-7-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-(3-chlorophenyl)methanone?
The canonical SMILES for (6-chloro-7-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-(3-chlorophenyl)methanone is Cc1cc2[nH]c3c(c2cc1Cl)CCN(C(=O)c1cccc(Cl)c1)C3.
What is the InChIKey of (6-chloro-7-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-(3-chlorophenyl)methanone?
The InChIKey is MNCPZEDMUCAGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N2O/c1-11-7-17-15(9-16(11)21)14-5-6-23(10-18(14)22-17)19(24)12-3-2-4-13(20)8-12/h2-4,7-9,22H,5-6,10H2,1H3.
What are the key properties of (6-chloro-7-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-(3-chlorophenyl)methanone?
(6-chloro-7-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-(3-chlorophenyl)methanone has a molecular weight of 359.26 g/mol, XLogP of 4.98, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-7-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-(3-chlorophenyl)methanone is sourced from PubChem (CID 159614505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).