(4-ethylpiperazin-1-yl)-[7-[(4-fluorophenyl)methylamino]-2,3-dimethyl-1-prop-2-enylindol-5-yl]methanone

C27H33FN4O — CID 142593146

IUPAC(4-ethylpiperazin-1-yl)-[7-[(4-fluorophenyl)methylamino]-2,3-dimethyl-1-prop-2-enylindol-5-yl]methanone
SMILESC=CCn1c(C)c(C)c2cc(C(=O)N3CCN(CC)CC3)cc(NCc3ccc(F)cc3)c21
InChIInChI=1S/C27H33FN4O/c1-5-11-32-20(4)19(3)24-16-22(27(33)31-14-12-30(6-2)13-15-31)17-25(26(24)32)29-18-21-7-9-23(28)10-8-21/h5,7-10,16-17,29H,1,6,11-15,18H2,2-4H3
InChIKeyLNUKBQJCORMPDL-UHFFFAOYSA-N
MW448.59 g/mol
LogP4.97
Rot. Bonds7

About (4-ethylpiperazin-1-yl)-[7-[(4-fluorophenyl)methylamino]-2,3-dimethyl-1-prop-2-enylindol-5-yl]methanone

(4-ethylpiperazin-1-yl)-[7-[(4-fluorophenyl)methylamino]-2,3-dimethyl-1-prop-2-enylindol-5-yl]methanone (PubChem CID 142593146) has the molecular formula C27H33FN4O and a molecular weight of 448.59 g/mol. Its IUPAC name is (4-ethylpiperazin-1-yl)-[7-[(4-fluorophenyl)methylamino]-2,3-dimethyl-1-prop-2-enylindol-5-yl]methanone.

Molecular Properties

Compound Name(4-ethylpiperazin-1-yl)-[7-[(4-fluorophenyl)methylamino]-2,3-dimethyl-1-prop-2-enylindol-5-yl]methanone
PubChem CID142593146
Molecular FormulaC27H33FN4O
Molecular Weight448.59 g/mol
Exact Mass448.26
IUPAC Name(4-ethylpiperazin-1-yl)-[7-[(4-fluorophenyl)methylamino]-2,3-dimethyl-1-prop-2-enylindol-5-yl]methanone
SMILESC=CCn1c(C)c(C)c2cc(C(=O)N3CCN(CC)CC3)cc(NCc3ccc(F)cc3)c21
InChIInChI=1S/C27H33FN4O/c1-5-11-32-20(4)19(3)24-16-22(27(33)31-14-12-30(6-2)13-15-31)17-25(26(24)32)29-18-21-7-9-23(28)10-8-21/h5,7-10,16-17,29H,1,6,11-15,18H2,2-4H3
InChIKeyLNUKBQJCORMPDL-UHFFFAOYSA-N
XLogP4.97
TPSA40.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[7-[(4-fluorophenyl)methylamino]-1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]piperazin-1-yl]acetamide
CID 142593117
[7-[(2,6-dimethylphenyl)methylamino]-2,3-dimethyl-1-prop-2-enylindol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 142593303
[1-benzyl-7-[(4-fluorophenyl)methylamino]-2,3-dimethylindol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 142593241
[7-[(4-fluoro-2-methylphenyl)methylamino]-2,3-dimethyl-1-propylindol-5-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 142593138
[1-(cyclopentylmethyl)-7-[(4-fluorophenyl)methylamino]-2,3-dimethylindol-5-yl]-(1,4-diazepan-1-yl)methanone
CID 142593353
[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)-7-[(4-fluoro-2-methylphenyl)methylamino]-2,3-dimethylindol-5-yl]-piperazin-1-ylmethanone
CID 142593179
(1-ethyl-2,3-dimethylindol-5-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
CID 95749738
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
(4-ethylpiperazin-1-yl)-[5-[(4-fluorophenyl)methylamino]-2-pyridinyl]methanone
CID 109186613
[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-ethylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-2-oxoacetamide
CID 108529654

Frequently Asked Questions

What is the IUPAC name of (4-ethylpiperazin-1-yl)-[7-[(4-fluorophenyl)methylamino]-2,3-dimethyl-1-prop-2-enylindol-5-yl]methanone?
The IUPAC name of (4-ethylpiperazin-1-yl)-[7-[(4-fluorophenyl)methylamino]-2,3-dimethyl-1-prop-2-enylindol-5-yl]methanone (CID 142593146) is (4-ethylpiperazin-1-yl)-[7-[(4-fluorophenyl)methylamino]-2,3-dimethyl-1-prop-2-enylindol-5-yl]methanone.
What is the SMILES notation for (4-ethylpiperazin-1-yl)-[7-[(4-fluorophenyl)methylamino]-2,3-dimethyl-1-prop-2-enylindol-5-yl]methanone?
The canonical SMILES for (4-ethylpiperazin-1-yl)-[7-[(4-fluorophenyl)methylamino]-2,3-dimethyl-1-prop-2-enylindol-5-yl]methanone is C=CCn1c(C)c(C)c2cc(C(=O)N3CCN(CC)CC3)cc(NCc3ccc(F)cc3)c21.
What is the InChIKey of (4-ethylpiperazin-1-yl)-[7-[(4-fluorophenyl)methylamino]-2,3-dimethyl-1-prop-2-enylindol-5-yl]methanone?
The InChIKey is LNUKBQJCORMPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN4O/c1-5-11-32-20(4)19(3)24-16-22(27(33)31-14-12-30(6-2)13-15-31)17-25(26(24)32)29-18-21-7-9-23(28)10-8-21/h5,7-10,16-17,29H,1,6,11-15,18H2,2-4H3.
What are the key properties of (4-ethylpiperazin-1-yl)-[7-[(4-fluorophenyl)methylamino]-2,3-dimethyl-1-prop-2-enylindol-5-yl]methanone?
(4-ethylpiperazin-1-yl)-[7-[(4-fluorophenyl)methylamino]-2,3-dimethyl-1-prop-2-enylindol-5-yl]methanone has a molecular weight of 448.59 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylpiperazin-1-yl)-[7-[(4-fluorophenyl)methylamino]-2,3-dimethyl-1-prop-2-enylindol-5-yl]methanone is sourced from PubChem (CID 142593146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).