[1-benzyl-7-[(4-fluorophenyl)methylamino]-2,3-dimethylindol-5-yl]-(4-methylpiperazin-1-yl)methanone

C30H33FN4O — CID 142593241

IUPAC[1-benzyl-7-[(4-fluorophenyl)methylamino]-2,3-dimethylindol-5-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1c(C)n(Cc2ccccc2)c2c(NCc3ccc(F)cc3)cc(C(=O)N3CCN(C)CC3)cc12
InChIInChI=1S/C30H33FN4O/c1-21-22(2)35(20-24-7-5-4-6-8-24)29-27(21)17-25(30(36)34-15-13-33(3)14-16-34)18-28(29)32-19-23-9-11-26(31)12-10-23/h4-12,17-18,32H,13-16,19-20H2,1-3H3
InChIKeyDFPBQXBVDMAAOV-UHFFFAOYSA-N
MW484.62 g/mol
LogP5.45
Rot. Bonds6

About [1-benzyl-7-[(4-fluorophenyl)methylamino]-2,3-dimethylindol-5-yl]-(4-methylpiperazin-1-yl)methanone

[1-benzyl-7-[(4-fluorophenyl)methylamino]-2,3-dimethylindol-5-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 142593241) has the molecular formula C30H33FN4O and a molecular weight of 484.62 g/mol. Its IUPAC name is [1-benzyl-7-[(4-fluorophenyl)methylamino]-2,3-dimethylindol-5-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-benzyl-7-[(4-fluorophenyl)methylamino]-2,3-dimethylindol-5-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID142593241
Molecular FormulaC30H33FN4O
Molecular Weight484.62 g/mol
Exact Mass484.26
IUPAC Name[1-benzyl-7-[(4-fluorophenyl)methylamino]-2,3-dimethylindol-5-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1c(C)n(Cc2ccccc2)c2c(NCc3ccc(F)cc3)cc(C(=O)N3CCN(C)CC3)cc12
InChIInChI=1S/C30H33FN4O/c1-21-22(2)35(20-24-7-5-4-6-8-24)29-27(21)17-25(30(36)34-15-13-33(3)14-16-34)18-28(29)32-19-23-9-11-26(31)12-10-23/h4-12,17-18,32H,13-16,19-20H2,1-3H3
InChIKeyDFPBQXBVDMAAOV-UHFFFAOYSA-N
XLogP5.45
TPSA40.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.62
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-ethylpiperazin-1-yl)-[7-[(4-fluorophenyl)methylamino]-2,3-dimethyl-1-prop-2-enylindol-5-yl]methanone
CID 142593146
2-[4-[7-[(4-fluorophenyl)methylamino]-1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]piperazin-1-yl]acetamide
CID 142593117
[1-benzyl-7-[(4-fluorophenyl)methylamino]-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl]-piperidin-1-ylmethanone;hydrochloride
CID 67143084
[1-(cyclopentylmethyl)-7-[(4-fluorophenyl)methylamino]-2,3-dimethylindol-5-yl]-(1,4-diazepan-1-yl)methanone
CID 142593353
[7-[(2,6-dimethylphenyl)methylamino]-2,3-dimethyl-1-prop-2-enylindol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 142593303
[7-[(4-fluoro-2-methylphenyl)methylamino]-2,3-dimethyl-1-propylindol-5-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 142593138
1-benzyl-7-[(4-fluorophenyl)methylamino]-2,3-dimethylpyrrolo[2,3-c]pyridine-5-carboxamide;hydrochloride
CID 67142013
[1-(cyclopropylmethyl)-7-[(4-fluoro-2-methylphenyl)methylamino]-2,3-dimethylindol-5-yl]-piperazin-1-ylmethanone
CID 142593179
1-benzyl-5-chloro-N-[(4-fluorophenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-amine;hydrochloride
CID 86615270
[4-(1-benzyl-2,3-dimethylindole-5-carbonyl)piperazin-1-yl]-phenylmethanone
CID 1074923
(1-benzyl-2,3-dimethylindol-5-yl)-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19291085
[1-(cyclopropylmethyl)-7-[(4-fluoro-2,6-dimethylphenyl)methylamino]-2,3-dimethylindol-5-yl]-piperazin-1-ylmethanone
CID 142593220

Frequently Asked Questions

What is the IUPAC name of [1-benzyl-7-[(4-fluorophenyl)methylamino]-2,3-dimethylindol-5-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [1-benzyl-7-[(4-fluorophenyl)methylamino]-2,3-dimethylindol-5-yl]-(4-methylpiperazin-1-yl)methanone (CID 142593241) is [1-benzyl-7-[(4-fluorophenyl)methylamino]-2,3-dimethylindol-5-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-benzyl-7-[(4-fluorophenyl)methylamino]-2,3-dimethylindol-5-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [1-benzyl-7-[(4-fluorophenyl)methylamino]-2,3-dimethylindol-5-yl]-(4-methylpiperazin-1-yl)methanone is Cc1c(C)n(Cc2ccccc2)c2c(NCc3ccc(F)cc3)cc(C(=O)N3CCN(C)CC3)cc12.
What is the InChIKey of [1-benzyl-7-[(4-fluorophenyl)methylamino]-2,3-dimethylindol-5-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is DFPBQXBVDMAAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN4O/c1-21-22(2)35(20-24-7-5-4-6-8-24)29-27(21)17-25(30(36)34-15-13-33(3)14-16-34)18-28(29)32-19-23-9-11-26(31)12-10-23/h4-12,17-18,32H,13-16,19-20H2,1-3H3.
What are the key properties of [1-benzyl-7-[(4-fluorophenyl)methylamino]-2,3-dimethylindol-5-yl]-(4-methylpiperazin-1-yl)methanone?
[1-benzyl-7-[(4-fluorophenyl)methylamino]-2,3-dimethylindol-5-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 484.62 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-benzyl-7-[(4-fluorophenyl)methylamino]-2,3-dimethylindol-5-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 142593241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).