3-[[4-(4-fluorophenyl)piperazin-1-yl]-thiophen-2-ylmethyl]-2-methyl-1H-indole

C24H24FN3S — CID 4163029

IUPAC3-[[4-(4-fluorophenyl)piperazin-1-yl]-thiophen-2-ylmethyl]-2-methyl-1H-indole
SMILESCc1[nH]c2ccccc2c1C(c1cccs1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C24H24FN3S/c1-17-23(20-5-2-3-6-21(20)26-17)24(22-7-4-16-29-22)28-14-12-27(13-15-28)19-10-8-18(25)9-11-19/h2-11,16,24,26H,12-15H2,1H3
InChIKeyUXBFWPHVZCTVEJ-UHFFFAOYSA-N
MW405.54 g/mol
LogP5.59
Rot. Bonds4

About 3-[[4-(4-fluorophenyl)piperazin-1-yl]-thiophen-2-ylmethyl]-2-methyl-1H-indole

3-[[4-(4-fluorophenyl)piperazin-1-yl]-thiophen-2-ylmethyl]-2-methyl-1H-indole (PubChem CID 4163029) has the molecular formula C24H24FN3S and a molecular weight of 405.54 g/mol. Its IUPAC name is 3-[[4-(4-fluorophenyl)piperazin-1-yl]-thiophen-2-ylmethyl]-2-methyl-1H-indole.

Molecular Properties

Compound Name3-[[4-(4-fluorophenyl)piperazin-1-yl]-thiophen-2-ylmethyl]-2-methyl-1H-indole
PubChem CID4163029
Molecular FormulaC24H24FN3S
Molecular Weight405.54 g/mol
Exact Mass405.17
IUPAC Name3-[[4-(4-fluorophenyl)piperazin-1-yl]-thiophen-2-ylmethyl]-2-methyl-1H-indole
SMILESCc1[nH]c2ccccc2c1C(c1cccs1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C24H24FN3S/c1-17-23(20-5-2-3-6-21(20)26-17)24(22-7-4-16-29-22)28-14-12-27(13-15-28)19-10-8-18(25)9-11-19/h2-11,16,24,26H,12-15H2,1H3
InChIKeyUXBFWPHVZCTVEJ-UHFFFAOYSA-N
XLogP5.59
TPSA22.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.54
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-[(S)-(4-phenylpiperazin-1-yl)-thiophen-2-ylmethyl]-1H-indole
CID 1251311
4-[(S)-(2-methyl-1H-indol-3-yl)-thiophen-2-ylmethyl]morpholine
CID 696739
3-[[4-(4-fluorophenyl)piperazin-1-yl]-pyridin-2-ylmethyl]-2-methyl-1H-indole
CID 5182882
(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)acetic acid
CID 42535984
2-methyl-3-[(2-methyl-1H-indol-3-yl)-thiophen-2-ylmethyl]-1H-indole
CID 5013748
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
(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1-(2-methyl-1H-indol-3-yl)-2-phenylethanone
CID 41473821
3-[(4-ethylphenyl)-(4-methylpiperazin-1-yl)methyl]-2-methyl-1H-indole
CID 110453369
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
1-(4-fluorophenyl)-4-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]piperazine
CID 1438452
(2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-thiophen-2-ylacetic acid
CID 86309571

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-fluorophenyl)piperazin-1-yl]-thiophen-2-ylmethyl]-2-methyl-1H-indole?
The IUPAC name of 3-[[4-(4-fluorophenyl)piperazin-1-yl]-thiophen-2-ylmethyl]-2-methyl-1H-indole (CID 4163029) is 3-[[4-(4-fluorophenyl)piperazin-1-yl]-thiophen-2-ylmethyl]-2-methyl-1H-indole.
What is the SMILES notation for 3-[[4-(4-fluorophenyl)piperazin-1-yl]-thiophen-2-ylmethyl]-2-methyl-1H-indole?
The canonical SMILES for 3-[[4-(4-fluorophenyl)piperazin-1-yl]-thiophen-2-ylmethyl]-2-methyl-1H-indole is Cc1[nH]c2ccccc2c1C(c1cccs1)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 3-[[4-(4-fluorophenyl)piperazin-1-yl]-thiophen-2-ylmethyl]-2-methyl-1H-indole?
The InChIKey is UXBFWPHVZCTVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3S/c1-17-23(20-5-2-3-6-21(20)26-17)24(22-7-4-16-29-22)28-14-12-27(13-15-28)19-10-8-18(25)9-11-19/h2-11,16,24,26H,12-15H2,1H3.
What are the key properties of 3-[[4-(4-fluorophenyl)piperazin-1-yl]-thiophen-2-ylmethyl]-2-methyl-1H-indole?
3-[[4-(4-fluorophenyl)piperazin-1-yl]-thiophen-2-ylmethyl]-2-methyl-1H-indole has a molecular weight of 405.54 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-fluorophenyl)piperazin-1-yl]-thiophen-2-ylmethyl]-2-methyl-1H-indole is sourced from PubChem (CID 4163029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).