[7-[(2,6-dimethylphenyl)methylamino]-2,3-dimethyl-1-prop-2-enylindol-5-yl]-(4-methylpiperazin-1-yl)methanone

C28H36N4O — CID 142593303

IUPAC[7-[(2,6-dimethylphenyl)methylamino]-2,3-dimethyl-1-prop-2-enylindol-5-yl]-(4-methylpiperazin-1-yl)methanone
SMILESC=CCn1c(C)c(C)c2cc(C(=O)N3CCN(C)CC3)cc(NCc3c(C)cccc3C)c21
InChIInChI=1S/C28H36N4O/c1-7-11-32-22(5)21(4)24-16-23(28(33)31-14-12-30(6)13-15-31)17-26(27(24)32)29-18-25-19(2)9-8-10-20(25)3/h7-10,16-17,29H,1,11-15,18H2,2-6H3
InChIKeyRZFUCTHABAZAMA-UHFFFAOYSA-N
MW444.62 g/mol
LogP5.06
Rot. Bonds6

About [7-[(2,6-dimethylphenyl)methylamino]-2,3-dimethyl-1-prop-2-enylindol-5-yl]-(4-methylpiperazin-1-yl)methanone

[7-[(2,6-dimethylphenyl)methylamino]-2,3-dimethyl-1-prop-2-enylindol-5-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 142593303) has the molecular formula C28H36N4O and a molecular weight of 444.62 g/mol. Its IUPAC name is [7-[(2,6-dimethylphenyl)methylamino]-2,3-dimethyl-1-prop-2-enylindol-5-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[7-[(2,6-dimethylphenyl)methylamino]-2,3-dimethyl-1-prop-2-enylindol-5-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID142593303
Molecular FormulaC28H36N4O
Molecular Weight444.62 g/mol
Exact Mass444.29
IUPAC Name[7-[(2,6-dimethylphenyl)methylamino]-2,3-dimethyl-1-prop-2-enylindol-5-yl]-(4-methylpiperazin-1-yl)methanone
SMILESC=CCn1c(C)c(C)c2cc(C(=O)N3CCN(C)CC3)cc(NCc3c(C)cccc3C)c21
InChIInChI=1S/C28H36N4O/c1-7-11-32-22(5)21(4)24-16-23(28(33)31-14-12-30(6)13-15-31)17-26(27(24)32)29-18-25-19(2)9-8-10-20(25)3/h7-10,16-17,29H,1,11-15,18H2,2-6H3
InChIKeyRZFUCTHABAZAMA-UHFFFAOYSA-N
XLogP5.06
TPSA40.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.62
LogP ≤ 55.06
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

(4-ethylpiperazin-1-yl)-[7-[(4-fluorophenyl)methylamino]-2,3-dimethyl-1-prop-2-enylindol-5-yl]methanone
CID 142593146
[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-(cyclopropylmethyl)-7-[(4-fluoro-2,6-dimethylphenyl)methylamino]-2,3-dimethylindol-5-yl]-piperazin-1-ylmethanone
CID 142593220
2-[4-[7-[(4-fluorophenyl)methylamino]-1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]piperazin-1-yl]acetamide
CID 142593117
methyl N-[2-[[[5-[4-(2-methoxyethyl)piperazine-1-carbonyl]-2,3-dimethyl-1H-indol-7-yl]amino]methyl]-3-methylphenyl]carbamate
CID 142593086
[1-(cyclopropylmethyl)-7-[(4-fluoro-2-methylphenyl)methylamino]-2,3-dimethylindol-5-yl]-piperazin-1-ylmethanone
CID 142593179
[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
[1-(cyclopentylmethyl)-7-[(4-fluorophenyl)methylamino]-2,3-dimethylindol-5-yl]-(1,4-diazepan-1-yl)methanone
CID 142593353
(1-ethyl-2,3-dimethylindol-5-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
CID 95749738
[3-chloro-7-[(2-chloro-4-fluorophenyl)methylamino]-2-methyl-1-propylindol-5-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 142593249
[8-[(2-ethyl-6-methylphenyl)methylamino]-2,3-dimethylimidazo[1,2-a]pyridin-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 69374515

Frequently Asked Questions

What is the IUPAC name of [7-[(2,6-dimethylphenyl)methylamino]-2,3-dimethyl-1-prop-2-enylindol-5-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [7-[(2,6-dimethylphenyl)methylamino]-2,3-dimethyl-1-prop-2-enylindol-5-yl]-(4-methylpiperazin-1-yl)methanone (CID 142593303) is [7-[(2,6-dimethylphenyl)methylamino]-2,3-dimethyl-1-prop-2-enylindol-5-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [7-[(2,6-dimethylphenyl)methylamino]-2,3-dimethyl-1-prop-2-enylindol-5-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [7-[(2,6-dimethylphenyl)methylamino]-2,3-dimethyl-1-prop-2-enylindol-5-yl]-(4-methylpiperazin-1-yl)methanone is C=CCn1c(C)c(C)c2cc(C(=O)N3CCN(C)CC3)cc(NCc3c(C)cccc3C)c21.
What is the InChIKey of [7-[(2,6-dimethylphenyl)methylamino]-2,3-dimethyl-1-prop-2-enylindol-5-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is RZFUCTHABAZAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O/c1-7-11-32-22(5)21(4)24-16-23(28(33)31-14-12-30(6)13-15-31)17-26(27(24)32)29-18-25-19(2)9-8-10-20(25)3/h7-10,16-17,29H,1,11-15,18H2,2-6H3.
What are the key properties of [7-[(2,6-dimethylphenyl)methylamino]-2,3-dimethyl-1-prop-2-enylindol-5-yl]-(4-methylpiperazin-1-yl)methanone?
[7-[(2,6-dimethylphenyl)methylamino]-2,3-dimethyl-1-prop-2-enylindol-5-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 444.62 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(2,6-dimethylphenyl)methylamino]-2,3-dimethyl-1-prop-2-enylindol-5-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 142593303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).