3-[(4-ethylphenyl)-(4-methylpiperazin-1-yl)methyl]-2-methyl-1H-indole

C23H29N3 — CID 110453369

IUPAC3-[(4-ethylphenyl)-(4-methylpiperazin-1-yl)methyl]-2-methyl-1H-indole
SMILESCCc1ccc(C(c2c(C)[nH]c3ccccc23)N2CCN(C)CC2)cc1
InChIInChI=1S/C23H29N3/c1-4-18-9-11-19(12-10-18)23(26-15-13-25(3)14-16-26)22-17(2)24-21-8-6-5-7-20(21)22/h5-12,23-24H,4,13-16H2,1-3H3
InChIKeyHRPVCLSZOVUSEQ-UHFFFAOYSA-N
MW347.51 g/mol
LogP4.38
Rot. Bonds4

About 3-[(4-ethylphenyl)-(4-methylpiperazin-1-yl)methyl]-2-methyl-1H-indole

3-[(4-ethylphenyl)-(4-methylpiperazin-1-yl)methyl]-2-methyl-1H-indole (PubChem CID 110453369) has the molecular formula C23H29N3 and a molecular weight of 347.51 g/mol. Its IUPAC name is 3-[(4-ethylphenyl)-(4-methylpiperazin-1-yl)methyl]-2-methyl-1H-indole.

Molecular Properties

Compound Name3-[(4-ethylphenyl)-(4-methylpiperazin-1-yl)methyl]-2-methyl-1H-indole
PubChem CID110453369
Molecular FormulaC23H29N3
Molecular Weight347.51 g/mol
Exact Mass347.24
IUPAC Name3-[(4-ethylphenyl)-(4-methylpiperazin-1-yl)methyl]-2-methyl-1H-indole
SMILESCCc1ccc(C(c2c(C)[nH]c3ccccc23)N2CCN(C)CC2)cc1
InChIInChI=1S/C23H29N3/c1-4-18-9-11-19(12-10-18)23(26-15-13-25(3)14-16-26)22-17(2)24-21-8-6-5-7-20(21)22/h5-12,23-24H,4,13-16H2,1-3H3
InChIKeyHRPVCLSZOVUSEQ-UHFFFAOYSA-N
XLogP4.38
TPSA22.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.51
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-[(R)-pyridin-4-yl(pyrrolidin-1-yl)methyl]-1H-indole
CID 830462
4-[(S)-(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]morpholine
CID 729468
3-[(4-ethylpiperazin-1-yl)-pyridin-3-ylmethyl]-2-methyl-1H-indole
CID 3509123
2-methyl-3-[(S)-(4-phenylpiperazin-1-yl)-thiophen-2-ylmethyl]-1H-indole
CID 1251311
3-[(R)-(2-methoxyphenyl)-[4-[(S)-(2-methoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]piperazin-1-yl]methyl]-2-methyl-1H-indole
CID 98146114
4-[(S)-(2-methyl-1H-indol-3-yl)-thiophen-2-ylmethyl]morpholine
CID 696739
3-[(4-ethylpiperazin-1-yl)-pyridin-2-ylmethyl]-2-methyl-1H-indole
CID 5056524
3-[[4-(4-fluorophenyl)piperazin-1-yl]-thiophen-2-ylmethyl]-2-methyl-1H-indole
CID 4163029
3-[(3-fluorophenyl)-(4-methylpiperazin-1-yl)methyl]-2-phenyl-1H-indole
CID 134467363
3-[1,3-benzodioxol-5-yl-(4-benzylpiperidin-1-yl)methyl]-2-methyl-1H-indole
CID 23878995
1-[(4-ethylphenyl)-phenylmethyl]piperazine
CID 3530514
1-benzhydryl-4-methylpiperazine
CID 6726

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethylphenyl)-(4-methylpiperazin-1-yl)methyl]-2-methyl-1H-indole?
The IUPAC name of 3-[(4-ethylphenyl)-(4-methylpiperazin-1-yl)methyl]-2-methyl-1H-indole (CID 110453369) is 3-[(4-ethylphenyl)-(4-methylpiperazin-1-yl)methyl]-2-methyl-1H-indole.
What is the SMILES notation for 3-[(4-ethylphenyl)-(4-methylpiperazin-1-yl)methyl]-2-methyl-1H-indole?
The canonical SMILES for 3-[(4-ethylphenyl)-(4-methylpiperazin-1-yl)methyl]-2-methyl-1H-indole is CCc1ccc(C(c2c(C)[nH]c3ccccc23)N2CCN(C)CC2)cc1.
What is the InChIKey of 3-[(4-ethylphenyl)-(4-methylpiperazin-1-yl)methyl]-2-methyl-1H-indole?
The InChIKey is HRPVCLSZOVUSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3/c1-4-18-9-11-19(12-10-18)23(26-15-13-25(3)14-16-26)22-17(2)24-21-8-6-5-7-20(21)22/h5-12,23-24H,4,13-16H2,1-3H3.
What are the key properties of 3-[(4-ethylphenyl)-(4-methylpiperazin-1-yl)methyl]-2-methyl-1H-indole?
3-[(4-ethylphenyl)-(4-methylpiperazin-1-yl)methyl]-2-methyl-1H-indole has a molecular weight of 347.51 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethylphenyl)-(4-methylpiperazin-1-yl)methyl]-2-methyl-1H-indole is sourced from PubChem (CID 110453369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).