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

C19H23N3S — CID 4133550

IUPAC2-methyl-3-[(4-methylpiperazin-1-yl)-thiophen-2-ylmethyl]-1H-indole
SMILESCc1[nH]c2ccccc2c1C(c1cccs1)N1CCN(C)CC1
InChIInChI=1S/C19H23N3S/c1-14-18(15-6-3-4-7-16(15)20-14)19(17-8-5-13-23-17)22-11-9-21(2)10-12-22/h3-8,13,19-20H,9-12H2,1-2H3
InChIKeyZXTDMEVOZZTVJO-UHFFFAOYSA-N
MW325.48 g/mol
LogP3.87
Rot. Bonds3

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

2-methyl-3-[(4-methylpiperazin-1-yl)-thiophen-2-ylmethyl]-1H-indole (PubChem CID 4133550) has the molecular formula C19H23N3S and a molecular weight of 325.48 g/mol. Its IUPAC name is 2-methyl-3-[(4-methylpiperazin-1-yl)-thiophen-2-ylmethyl]-1H-indole.

Molecular Properties

Compound Name2-methyl-3-[(4-methylpiperazin-1-yl)-thiophen-2-ylmethyl]-1H-indole
PubChem CID4133550
Molecular FormulaC19H23N3S
Molecular Weight325.48 g/mol
Exact Mass325.16
IUPAC Name2-methyl-3-[(4-methylpiperazin-1-yl)-thiophen-2-ylmethyl]-1H-indole
SMILESCc1[nH]c2ccccc2c1C(c1cccs1)N1CCN(C)CC1
InChIInChI=1S/C19H23N3S/c1-14-18(15-6-3-4-7-16(15)20-14)19(17-8-5-13-23-17)22-11-9-21(2)10-12-22/h3-8,13,19-20H,9-12H2,1-2H3
InChIKeyZXTDMEVOZZTVJO-UHFFFAOYSA-N
XLogP3.87
TPSA22.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 53.87
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(4-methylpiperazin-1-yl)-thiophen-2-ylmethyl]-1H-indole?
The IUPAC name of 2-methyl-3-[(4-methylpiperazin-1-yl)-thiophen-2-ylmethyl]-1H-indole (CID 4133550) is 2-methyl-3-[(4-methylpiperazin-1-yl)-thiophen-2-ylmethyl]-1H-indole.
What is the SMILES notation for 2-methyl-3-[(4-methylpiperazin-1-yl)-thiophen-2-ylmethyl]-1H-indole?
The canonical SMILES for 2-methyl-3-[(4-methylpiperazin-1-yl)-thiophen-2-ylmethyl]-1H-indole is Cc1[nH]c2ccccc2c1C(c1cccs1)N1CCN(C)CC1.
What is the InChIKey of 2-methyl-3-[(4-methylpiperazin-1-yl)-thiophen-2-ylmethyl]-1H-indole?
The InChIKey is ZXTDMEVOZZTVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3S/c1-14-18(15-6-3-4-7-16(15)20-14)19(17-8-5-13-23-17)22-11-9-21(2)10-12-22/h3-8,13,19-20H,9-12H2,1-2H3.
What are the key properties of 2-methyl-3-[(4-methylpiperazin-1-yl)-thiophen-2-ylmethyl]-1H-indole?
2-methyl-3-[(4-methylpiperazin-1-yl)-thiophen-2-ylmethyl]-1H-indole has a molecular weight of 325.48 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(4-methylpiperazin-1-yl)-thiophen-2-ylmethyl]-1H-indole is sourced from PubChem (CID 4133550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).