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

C29H37FN4O — CID 142593353

IUPAC[1-(cyclopentylmethyl)-7-[(4-fluorophenyl)methylamino]-2,3-dimethylindol-5-yl]-(1,4-diazepan-1-yl)methanone
SMILESCc1c(C)n(CC2CCCC2)c2c(NCc3ccc(F)cc3)cc(C(=O)N3CCCNCC3)cc12
InChIInChI=1S/C29H37FN4O/c1-20-21(2)34(19-23-6-3-4-7-23)28-26(20)16-24(29(35)33-14-5-12-31-13-15-33)17-27(28)32-18-22-8-10-25(30)11-9-22/h8-11,16-17,23,31-32H,3-7,12-15,18-19H2,1-2H3
InChIKeyJFURUDDOHCSGNY-UHFFFAOYSA-N
MW476.64 g/mol
LogP5.64
Rot. Bonds6

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

[1-(cyclopentylmethyl)-7-[(4-fluorophenyl)methylamino]-2,3-dimethylindol-5-yl]-(1,4-diazepan-1-yl)methanone (PubChem CID 142593353) has the molecular formula C29H37FN4O and a molecular weight of 476.64 g/mol. Its IUPAC name is [1-(cyclopentylmethyl)-7-[(4-fluorophenyl)methylamino]-2,3-dimethylindol-5-yl]-(1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[1-(cyclopentylmethyl)-7-[(4-fluorophenyl)methylamino]-2,3-dimethylindol-5-yl]-(1,4-diazepan-1-yl)methanone
PubChem CID142593353
Molecular FormulaC29H37FN4O
Molecular Weight476.64 g/mol
Exact Mass476.30
IUPAC Name[1-(cyclopentylmethyl)-7-[(4-fluorophenyl)methylamino]-2,3-dimethylindol-5-yl]-(1,4-diazepan-1-yl)methanone
SMILESCc1c(C)n(CC2CCCC2)c2c(NCc3ccc(F)cc3)cc(C(=O)N3CCCNCC3)cc12
InChIInChI=1S/C29H37FN4O/c1-20-21(2)34(19-23-6-3-4-7-23)28-26(20)16-24(29(35)33-14-5-12-31-13-15-33)17-27(28)32-18-22-8-10-25(30)11-9-22/h8-11,16-17,23,31-32H,3-7,12-15,18-19H2,1-2H3
InChIKeyJFURUDDOHCSGNY-UHFFFAOYSA-N
XLogP5.64
TPSA49.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.64
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-(cyclopropylmethyl)-7-[(4-fluoro-2-methylphenyl)methylamino]-2,3-dimethylindol-5-yl]-piperazin-1-ylmethanone
CID 142593179
[1-(cyclopropylmethyl)-7-[(4-fluoro-2,6-dimethylphenyl)methylamino]-2,3-dimethylindol-5-yl]-piperazin-1-ylmethanone
CID 142593220
[1-benzyl-7-[(4-fluorophenyl)methylamino]-2,3-dimethylindol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 142593241
(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
2,2,2-trifluoroethyl 2-[4-[1-(cyclopropylmethyl)-7-[(4-fluoro-2-methylphenyl)methylamino]-2,3-dimethylindole-5-carbonyl]piperazin-1-yl]acetate
CID 142593082
[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]pyridin-5-yl]-piperidin-1-ylmethanone;hydrochloride
CID 67143084
1,4-diazepan-1-yl-(3,4,5-trifluorophenyl)methanone
CID 63183784
[7-[(2,6-dimethylphenyl)methylamino]-2,3-dimethyl-1-prop-2-enylindol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 142593303
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]-4-fluorobenzamide
CID 23819123
[3-chloro-7-[(2-chloro-4-fluorophenyl)methylamino]-2-methyl-1-propylindol-5-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 142593249

Frequently Asked Questions

What is the IUPAC name of [1-(cyclopentylmethyl)-7-[(4-fluorophenyl)methylamino]-2,3-dimethylindol-5-yl]-(1,4-diazepan-1-yl)methanone?
The IUPAC name of [1-(cyclopentylmethyl)-7-[(4-fluorophenyl)methylamino]-2,3-dimethylindol-5-yl]-(1,4-diazepan-1-yl)methanone (CID 142593353) is [1-(cyclopentylmethyl)-7-[(4-fluorophenyl)methylamino]-2,3-dimethylindol-5-yl]-(1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [1-(cyclopentylmethyl)-7-[(4-fluorophenyl)methylamino]-2,3-dimethylindol-5-yl]-(1,4-diazepan-1-yl)methanone?
The canonical SMILES for [1-(cyclopentylmethyl)-7-[(4-fluorophenyl)methylamino]-2,3-dimethylindol-5-yl]-(1,4-diazepan-1-yl)methanone is Cc1c(C)n(CC2CCCC2)c2c(NCc3ccc(F)cc3)cc(C(=O)N3CCCNCC3)cc12.
What is the InChIKey of [1-(cyclopentylmethyl)-7-[(4-fluorophenyl)methylamino]-2,3-dimethylindol-5-yl]-(1,4-diazepan-1-yl)methanone?
The InChIKey is JFURUDDOHCSGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN4O/c1-20-21(2)34(19-23-6-3-4-7-23)28-26(20)16-24(29(35)33-14-5-12-31-13-15-33)17-27(28)32-18-22-8-10-25(30)11-9-22/h8-11,16-17,23,31-32H,3-7,12-15,18-19H2,1-2H3.
What are the key properties of [1-(cyclopentylmethyl)-7-[(4-fluorophenyl)methylamino]-2,3-dimethylindol-5-yl]-(1,4-diazepan-1-yl)methanone?
[1-(cyclopentylmethyl)-7-[(4-fluorophenyl)methylamino]-2,3-dimethylindol-5-yl]-(1,4-diazepan-1-yl)methanone has a molecular weight of 476.64 g/mol, XLogP of 5.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclopentylmethyl)-7-[(4-fluorophenyl)methylamino]-2,3-dimethylindol-5-yl]-(1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 142593353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).