(2-bromo-3-methylphenyl)-(7-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone

C19H16BrClN2O — CID 141122658

IUPAC(2-bromo-3-methylphenyl)-(7-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
SMILESCc1cccc(C(=O)N2CCc3[nH]c4cc(Cl)ccc4c3C2)c1Br
InChIInChI=1S/C19H16BrClN2O/c1-11-3-2-4-14(18(11)20)19(24)23-8-7-16-15(10-23)13-6-5-12(21)9-17(13)22-16/h2-6,9,22H,7-8,10H2,1H3
InChIKeyLPXLEJGNZJHPFR-UHFFFAOYSA-N
MW403.71 g/mol
LogP5.09
Rot. Bonds1

About (2-bromo-3-methylphenyl)-(7-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone

(2-bromo-3-methylphenyl)-(7-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone (PubChem CID 141122658) has the molecular formula C19H16BrClN2O and a molecular weight of 403.71 g/mol. Its IUPAC name is (2-bromo-3-methylphenyl)-(7-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone.

Molecular Properties

Compound Name(2-bromo-3-methylphenyl)-(7-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
PubChem CID141122658
Molecular FormulaC19H16BrClN2O
Molecular Weight403.71 g/mol
Exact Mass402.01
IUPAC Name(2-bromo-3-methylphenyl)-(7-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
SMILESCc1cccc(C(=O)N2CCc3[nH]c4cc(Cl)ccc4c3C2)c1Br
InChIInChI=1S/C19H16BrClN2O/c1-11-3-2-4-14(18(11)20)19(24)23-8-7-16-15(10-23)13-6-5-12(21)9-17(13)22-16/h2-6,9,22H,7-8,10H2,1H3
InChIKeyLPXLEJGNZJHPFR-UHFFFAOYSA-N
XLogP5.09
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.71
LogP ≤ 55.09
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

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Frequently Asked Questions

What is the IUPAC name of (2-bromo-3-methylphenyl)-(7-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
The IUPAC name of (2-bromo-3-methylphenyl)-(7-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone (CID 141122658) is (2-bromo-3-methylphenyl)-(7-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone.
What is the SMILES notation for (2-bromo-3-methylphenyl)-(7-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
The canonical SMILES for (2-bromo-3-methylphenyl)-(7-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone is Cc1cccc(C(=O)N2CCc3[nH]c4cc(Cl)ccc4c3C2)c1Br.
What is the InChIKey of (2-bromo-3-methylphenyl)-(7-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
The InChIKey is LPXLEJGNZJHPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrClN2O/c1-11-3-2-4-14(18(11)20)19(24)23-8-7-16-15(10-23)13-6-5-12(21)9-17(13)22-16/h2-6,9,22H,7-8,10H2,1H3.
What are the key properties of (2-bromo-3-methylphenyl)-(7-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
(2-bromo-3-methylphenyl)-(7-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone has a molecular weight of 403.71 g/mol, XLogP of 5.09, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-3-methylphenyl)-(7-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone is sourced from PubChem (CID 141122658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).