[7-[(4-fluoro-2-methylphenyl)methylamino]-2,3-dimethyl-1-propylindol-5-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone

C28H37FN4O2 — CID 142593138

IUPAC[7-[(4-fluoro-2-methylphenyl)methylamino]-2,3-dimethyl-1-propylindol-5-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
SMILESCCCn1c(C)c(C)c2cc(C(=O)N3CCN(CCO)CC3)cc(NCc3ccc(F)cc3C)c21
InChIInChI=1S/C28H37FN4O2/c1-5-8-33-21(4)20(3)25-16-23(28(35)32-11-9-31(10-12-32)13-14-34)17-26(27(25)33)30-18-22-6-7-24(29)15-19(22)2/h6-7,15-17,30,34H,5,8-14,18H2,1-4H3
InChIKeyIKYPGKWSBWOPPM-UHFFFAOYSA-N
MW480.63 g/mol
LogP4.48
Rot. Bonds8

About [7-[(4-fluoro-2-methylphenyl)methylamino]-2,3-dimethyl-1-propylindol-5-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone

[7-[(4-fluoro-2-methylphenyl)methylamino]-2,3-dimethyl-1-propylindol-5-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone (PubChem CID 142593138) has the molecular formula C28H37FN4O2 and a molecular weight of 480.63 g/mol. Its IUPAC name is [7-[(4-fluoro-2-methylphenyl)methylamino]-2,3-dimethyl-1-propylindol-5-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[7-[(4-fluoro-2-methylphenyl)methylamino]-2,3-dimethyl-1-propylindol-5-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
PubChem CID142593138
Molecular FormulaC28H37FN4O2
Molecular Weight480.63 g/mol
Exact Mass480.29
IUPAC Name[7-[(4-fluoro-2-methylphenyl)methylamino]-2,3-dimethyl-1-propylindol-5-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
SMILESCCCn1c(C)c(C)c2cc(C(=O)N3CCN(CCO)CC3)cc(NCc3ccc(F)cc3C)c21
InChIInChI=1S/C28H37FN4O2/c1-5-8-33-21(4)20(3)25-16-23(28(35)32-11-9-31(10-12-32)13-14-34)17-26(27(25)33)30-18-22-6-7-24(29)15-19(22)2/h6-7,15-17,30,34H,5,8-14,18H2,1-4H3
InChIKeyIKYPGKWSBWOPPM-UHFFFAOYSA-N
XLogP4.48
TPSA60.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.63
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-chloro-7-[(2-chloro-4-fluorophenyl)methylamino]-2-methyl-1-propylindol-5-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 142593249
[3-chloro-7-[(4-fluoro-2-methylphenyl)methylamino]-2-methyl-1H-indol-5-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 142593341
[1-(cyclopropylmethyl)-7-[(4-fluoro-2-methylphenyl)methylamino]-2,3-dimethylindol-5-yl]-piperazin-1-ylmethanone
CID 142593179
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]-1-(2-methoxyethyl)-2,3-dimethylindol-5-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
CID 142593256
(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-dimethylindol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 142593241
[1-(cyclopropylmethyl)-7-[(4-fluoro-2,6-dimethylphenyl)methylamino]-2,3-dimethylindol-5-yl]-piperazin-1-ylmethanone
CID 142593220
[7-[(2-chloro-4-fluorophenyl)methylamino]-2,3-dimethyl-1H-indol-5-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone
CID 142593197
(3-amino-5-fluoro-4-methylphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 60862196
(4-fluoro-2-hydroxyphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107015715

Frequently Asked Questions

What is the IUPAC name of [7-[(4-fluoro-2-methylphenyl)methylamino]-2,3-dimethyl-1-propylindol-5-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
The IUPAC name of [7-[(4-fluoro-2-methylphenyl)methylamino]-2,3-dimethyl-1-propylindol-5-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone (CID 142593138) is [7-[(4-fluoro-2-methylphenyl)methylamino]-2,3-dimethyl-1-propylindol-5-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [7-[(4-fluoro-2-methylphenyl)methylamino]-2,3-dimethyl-1-propylindol-5-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
The canonical SMILES for [7-[(4-fluoro-2-methylphenyl)methylamino]-2,3-dimethyl-1-propylindol-5-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone is CCCn1c(C)c(C)c2cc(C(=O)N3CCN(CCO)CC3)cc(NCc3ccc(F)cc3C)c21.
What is the InChIKey of [7-[(4-fluoro-2-methylphenyl)methylamino]-2,3-dimethyl-1-propylindol-5-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
The InChIKey is IKYPGKWSBWOPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37FN4O2/c1-5-8-33-21(4)20(3)25-16-23(28(35)32-11-9-31(10-12-32)13-14-34)17-26(27(25)33)30-18-22-6-7-24(29)15-19(22)2/h6-7,15-17,30,34H,5,8-14,18H2,1-4H3.
What are the key properties of [7-[(4-fluoro-2-methylphenyl)methylamino]-2,3-dimethyl-1-propylindol-5-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
[7-[(4-fluoro-2-methylphenyl)methylamino]-2,3-dimethyl-1-propylindol-5-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone has a molecular weight of 480.63 g/mol, XLogP of 4.48, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(4-fluoro-2-methylphenyl)methylamino]-2,3-dimethyl-1-propylindol-5-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 142593138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).