2-methyl-3-[(S)-(4-phenylpiperazin-1-yl)-thiophen-2-ylmethyl]-1H-indole

C24H25N3S — CID 1251311

IUPAC2-methyl-3-[(S)-(4-phenylpiperazin-1-yl)-thiophen-2-ylmethyl]-1H-indole
SMILESCc1[nH]c2ccccc2c1[C@@H](c1cccs1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C24H25N3S/c1-18-23(20-10-5-6-11-21(20)25-18)24(22-12-7-17-28-22)27-15-13-26(14-16-27)19-8-3-2-4-9-19/h2-12,17,24-25H,13-16H2,1H3/t24-/m1/s1
InChIKeyCKGRVFXTUYWZRJ-XMMPIXPASA-N
MW387.55 g/mol
LogP5.45
Rot. Bonds4

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

2-methyl-3-[(S)-(4-phenylpiperazin-1-yl)-thiophen-2-ylmethyl]-1H-indole (PubChem CID 1251311) has the molecular formula C24H25N3S and a molecular weight of 387.55 g/mol. Its IUPAC name is 2-methyl-3-[(S)-(4-phenylpiperazin-1-yl)-thiophen-2-ylmethyl]-1H-indole.

Molecular Properties

Compound Name2-methyl-3-[(S)-(4-phenylpiperazin-1-yl)-thiophen-2-ylmethyl]-1H-indole
PubChem CID1251311
Molecular FormulaC24H25N3S
Molecular Weight387.55 g/mol
Exact Mass387.18
IUPAC Name2-methyl-3-[(S)-(4-phenylpiperazin-1-yl)-thiophen-2-ylmethyl]-1H-indole
SMILESCc1[nH]c2ccccc2c1[C@@H](c1cccs1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C24H25N3S/c1-18-23(20-10-5-6-11-21(20)25-18)24(22-12-7-17-28-22)27-15-13-26(14-16-27)19-8-3-2-4-9-19/h2-12,17,24-25H,13-16H2,1H3/t24-/m1/s1
InChIKeyCKGRVFXTUYWZRJ-XMMPIXPASA-N
XLogP5.45
TPSA22.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.55
LogP ≤ 55.45
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

3-[[4-(4-fluorophenyl)piperazin-1-yl]-thiophen-2-ylmethyl]-2-methyl-1H-indole
CID 4163029
4-[(S)-(2-methyl-1H-indol-3-yl)-thiophen-2-ylmethyl]morpholine
CID 696739
2-methyl-3-[(2-methyl-1H-indol-3-yl)-thiophen-2-ylmethyl]-1H-indole
CID 5013748
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
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
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)-pyridin-4-ylmethyl]morpholine
CID 729468
(2R)-1-(2-methyl-1H-indol-3-yl)-2-(4-phenylpiperazin-1-yl)propan-1-one
CID 8688287
2-methyl-3-[(S)-(4-phenylpiperazin-1-ium-1-yl)-pyridin-2-ylmethyl]-1H-indole
CID 7113557
ethyl 4-[(S)-(2-methyl-1H-indol-3-yl)-thiophen-2-ylmethyl]piperazin-4-ium-1-carboxylate
CID 6988265

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(S)-(4-phenylpiperazin-1-yl)-thiophen-2-ylmethyl]-1H-indole?
The IUPAC name of 2-methyl-3-[(S)-(4-phenylpiperazin-1-yl)-thiophen-2-ylmethyl]-1H-indole (CID 1251311) is 2-methyl-3-[(S)-(4-phenylpiperazin-1-yl)-thiophen-2-ylmethyl]-1H-indole.
What is the SMILES notation for 2-methyl-3-[(S)-(4-phenylpiperazin-1-yl)-thiophen-2-ylmethyl]-1H-indole?
The canonical SMILES for 2-methyl-3-[(S)-(4-phenylpiperazin-1-yl)-thiophen-2-ylmethyl]-1H-indole is Cc1[nH]c2ccccc2c1[C@@H](c1cccs1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-methyl-3-[(S)-(4-phenylpiperazin-1-yl)-thiophen-2-ylmethyl]-1H-indole?
The InChIKey is CKGRVFXTUYWZRJ-XMMPIXPASA-N. The full InChI is InChI=1S/C24H25N3S/c1-18-23(20-10-5-6-11-21(20)25-18)24(22-12-7-17-28-22)27-15-13-26(14-16-27)19-8-3-2-4-9-19/h2-12,17,24-25H,13-16H2,1H3/t24-/m1/s1.
What are the key properties of 2-methyl-3-[(S)-(4-phenylpiperazin-1-yl)-thiophen-2-ylmethyl]-1H-indole?
2-methyl-3-[(S)-(4-phenylpiperazin-1-yl)-thiophen-2-ylmethyl]-1H-indole has a molecular weight of 387.55 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(S)-(4-phenylpiperazin-1-yl)-thiophen-2-ylmethyl]-1H-indole is sourced from PubChem (CID 1251311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).