[1-(cyclopropylmethyl)-7-[(4-fluoro-2-methylphenyl)methylamino]-2,3-dimethylindol-5-yl]-piperazin-1-ylmethanone

C27H33FN4O — CID 142593179

IUPAC[1-(cyclopropylmethyl)-7-[(4-fluoro-2-methylphenyl)methylamino]-2,3-dimethylindol-5-yl]-piperazin-1-ylmethanone
SMILESCc1cc(F)ccc1CNc1cc(C(=O)N2CCNCC2)cc2c(C)c(C)n(CC3CC3)c12
InChIInChI=1S/C27H33FN4O/c1-17-12-23(28)7-6-21(17)15-30-25-14-22(27(33)31-10-8-29-9-11-31)13-24-18(2)19(3)32(26(24)25)16-20-4-5-20/h6-7,12-14,20,29-30H,4-5,8-11,15-16H2,1-3H3
InChIKeyIXMTWUHWZMGDKE-UHFFFAOYSA-N
MW448.59 g/mol
LogP4.77
Rot. Bonds6

About [1-(cyclopropylmethyl)-7-[(4-fluoro-2-methylphenyl)methylamino]-2,3-dimethylindol-5-yl]-piperazin-1-ylmethanone

[1-(cyclopropylmethyl)-7-[(4-fluoro-2-methylphenyl)methylamino]-2,3-dimethylindol-5-yl]-piperazin-1-ylmethanone (PubChem CID 142593179) has the molecular formula C27H33FN4O and a molecular weight of 448.59 g/mol. Its IUPAC name is [1-(cyclopropylmethyl)-7-[(4-fluoro-2-methylphenyl)methylamino]-2,3-dimethylindol-5-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[1-(cyclopropylmethyl)-7-[(4-fluoro-2-methylphenyl)methylamino]-2,3-dimethylindol-5-yl]-piperazin-1-ylmethanone
PubChem CID142593179
Molecular FormulaC27H33FN4O
Molecular Weight448.59 g/mol
Exact Mass448.26
IUPAC Name[1-(cyclopropylmethyl)-7-[(4-fluoro-2-methylphenyl)methylamino]-2,3-dimethylindol-5-yl]-piperazin-1-ylmethanone
SMILESCc1cc(F)ccc1CNc1cc(C(=O)N2CCNCC2)cc2c(C)c(C)n(CC3CC3)c12
InChIInChI=1S/C27H33FN4O/c1-17-12-23(28)7-6-21(17)15-30-25-14-22(27(33)31-10-8-29-9-11-31)13-24-18(2)19(3)32(26(24)25)16-20-4-5-20/h6-7,12-14,20,29-30H,4-5,8-11,15-16H2,1-3H3
InChIKeyIXMTWUHWZMGDKE-UHFFFAOYSA-N
XLogP4.77
TPSA49.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 54.77
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-2,6-dimethylphenyl)methylamino]-2,3-dimethylindol-5-yl]-piperazin-1-ylmethanone
CID 142593220
[1-(cyclopentylmethyl)-7-[(4-fluorophenyl)methylamino]-2,3-dimethylindol-5-yl]-(1,4-diazepan-1-yl)methanone
CID 142593353
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
[7-[(4-fluoro-2-methylphenyl)methylamino]-1-(2-methoxyethyl)-2,3-dimethylindol-5-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
CID 142593256
[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
[3-chloro-7-[(4-fluoro-2-methylphenyl)methylamino]-2-methyl-1H-indol-5-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 142593341
2-[4-[7-[(4-fluorophenyl)methylamino]-1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]piperazin-1-yl]acetamide
CID 142593117
[3-chloro-7-[(2-chloro-4-fluorophenyl)methylamino]-2-methyl-1-propylindol-5-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 142593249
[1-(cyclopropylmethyl)-2,3-dimethyl-7-[(5-methyl-3,4-dihydro-1H-isochromen-4-yl)amino]indol-5-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone
CID 142593085
[7-[(2-chloro-4-fluorophenyl)methylamino]-2,3-dimethyl-1H-indol-5-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone
CID 142593197

Frequently Asked Questions

What is the IUPAC name of [1-(cyclopropylmethyl)-7-[(4-fluoro-2-methylphenyl)methylamino]-2,3-dimethylindol-5-yl]-piperazin-1-ylmethanone?
The IUPAC name of [1-(cyclopropylmethyl)-7-[(4-fluoro-2-methylphenyl)methylamino]-2,3-dimethylindol-5-yl]-piperazin-1-ylmethanone (CID 142593179) is [1-(cyclopropylmethyl)-7-[(4-fluoro-2-methylphenyl)methylamino]-2,3-dimethylindol-5-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [1-(cyclopropylmethyl)-7-[(4-fluoro-2-methylphenyl)methylamino]-2,3-dimethylindol-5-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [1-(cyclopropylmethyl)-7-[(4-fluoro-2-methylphenyl)methylamino]-2,3-dimethylindol-5-yl]-piperazin-1-ylmethanone is Cc1cc(F)ccc1CNc1cc(C(=O)N2CCNCC2)cc2c(C)c(C)n(CC3CC3)c12.
What is the InChIKey of [1-(cyclopropylmethyl)-7-[(4-fluoro-2-methylphenyl)methylamino]-2,3-dimethylindol-5-yl]-piperazin-1-ylmethanone?
The InChIKey is IXMTWUHWZMGDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN4O/c1-17-12-23(28)7-6-21(17)15-30-25-14-22(27(33)31-10-8-29-9-11-31)13-24-18(2)19(3)32(26(24)25)16-20-4-5-20/h6-7,12-14,20,29-30H,4-5,8-11,15-16H2,1-3H3.
What are the key properties of [1-(cyclopropylmethyl)-7-[(4-fluoro-2-methylphenyl)methylamino]-2,3-dimethylindol-5-yl]-piperazin-1-ylmethanone?
[1-(cyclopropylmethyl)-7-[(4-fluoro-2-methylphenyl)methylamino]-2,3-dimethylindol-5-yl]-piperazin-1-ylmethanone has a molecular weight of 448.59 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclopropylmethyl)-7-[(4-fluoro-2-methylphenyl)methylamino]-2,3-dimethylindol-5-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 142593179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).