3-methylbenzenethiol;1-[(5-methylpyrrolidin-3-yl)methyl]-5-(1H-pyrazol-4-yl)indole

C24H28N4S — CID 145005362

IUPAC3-methylbenzenethiol;1-[(5-methylpyrrolidin-3-yl)methyl]-5-(1H-pyrazol-4-yl)indole
SMILESCC1CC(Cn2ccc3cc(-c4cn[nH]c4)ccc32)CN1.Cc1cccc(S)c1
InChIInChI=1S/C17H20N4.C7H8S/c1-12-6-13(8-18-12)11-21-5-4-15-7-14(2-3-17(15)21)16-9-19-20-10-16;1-6-3-2-4-7(8)5-6/h2-5,7,9-10,12-13,18H,6,8,11H2,1H3,(H,19,20);2-5,8H,1H3
InChIKeyGXJDGATZSFBTCX-UHFFFAOYSA-N
MW404.58 g/mol
LogP5.31
Rot. Bonds3

About 3-methylbenzenethiol;1-[(5-methylpyrrolidin-3-yl)methyl]-5-(1H-pyrazol-4-yl)indole

3-methylbenzenethiol;1-[(5-methylpyrrolidin-3-yl)methyl]-5-(1H-pyrazol-4-yl)indole (PubChem CID 145005362) has the molecular formula C24H28N4S and a molecular weight of 404.58 g/mol. Its IUPAC name is 3-methylbenzenethiol;1-[(5-methylpyrrolidin-3-yl)methyl]-5-(1H-pyrazol-4-yl)indole.

Molecular Properties

Compound Name3-methylbenzenethiol;1-[(5-methylpyrrolidin-3-yl)methyl]-5-(1H-pyrazol-4-yl)indole
PubChem CID145005362
Molecular FormulaC24H28N4S
Molecular Weight404.58 g/mol
Exact Mass404.20
IUPAC Name3-methylbenzenethiol;1-[(5-methylpyrrolidin-3-yl)methyl]-5-(1H-pyrazol-4-yl)indole
SMILESCC1CC(Cn2ccc3cc(-c4cn[nH]c4)ccc32)CN1.Cc1cccc(S)c1
InChIInChI=1S/C17H20N4.C7H8S/c1-12-6-13(8-18-12)11-21-5-4-15-7-14(2-3-17(15)21)16-9-19-20-10-16;1-6-3-2-4-7(8)5-6/h2-5,7,9-10,12-13,18H,6,8,11H2,1H3,(H,19,20);2-5,8H,1H3
InChIKeyGXJDGATZSFBTCX-UHFFFAOYSA-N
XLogP5.31
TPSA45.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.58
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-methylbenzenethiol;1-[(5-methylpyrrolidin-3-yl)methyl]-5-(1H-pyrazol-4-yl)indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methylbenzenethiol;1-[(5-methylpyrrolidin-3-yl)methyl]-5-(1H-pyrazol-4-yl)indole?
The IUPAC name of 3-methylbenzenethiol;1-[(5-methylpyrrolidin-3-yl)methyl]-5-(1H-pyrazol-4-yl)indole (CID 145005362) is 3-methylbenzenethiol;1-[(5-methylpyrrolidin-3-yl)methyl]-5-(1H-pyrazol-4-yl)indole.
What is the SMILES notation for 3-methylbenzenethiol;1-[(5-methylpyrrolidin-3-yl)methyl]-5-(1H-pyrazol-4-yl)indole?
The canonical SMILES for 3-methylbenzenethiol;1-[(5-methylpyrrolidin-3-yl)methyl]-5-(1H-pyrazol-4-yl)indole is CC1CC(Cn2ccc3cc(-c4cn[nH]c4)ccc32)CN1.Cc1cccc(S)c1.
What is the InChIKey of 3-methylbenzenethiol;1-[(5-methylpyrrolidin-3-yl)methyl]-5-(1H-pyrazol-4-yl)indole?
The InChIKey is GXJDGATZSFBTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4.C7H8S/c1-12-6-13(8-18-12)11-21-5-4-15-7-14(2-3-17(15)21)16-9-19-20-10-16;1-6-3-2-4-7(8)5-6/h2-5,7,9-10,12-13,18H,6,8,11H2,1H3,(H,19,20);2-5,8H,1H3.
What are the key properties of 3-methylbenzenethiol;1-[(5-methylpyrrolidin-3-yl)methyl]-5-(1H-pyrazol-4-yl)indole?
3-methylbenzenethiol;1-[(5-methylpyrrolidin-3-yl)methyl]-5-(1H-pyrazol-4-yl)indole has a molecular weight of 404.58 g/mol, XLogP of 5.31, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbenzenethiol;1-[(5-methylpyrrolidin-3-yl)methyl]-5-(1H-pyrazol-4-yl)indole is sourced from PubChem (CID 145005362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).