6-bromo-1-cyclopropyl-4-[(dimethylamino)methyl]-2-(phenylsulfanylmethyl)indol-5-ol

C21H23BrN2OS — CID 141286023

IUPAC6-bromo-1-cyclopropyl-4-[(dimethylamino)methyl]-2-(phenylsulfanylmethyl)indol-5-ol
SMILESCN(C)Cc1c(O)c(Br)cc2c1cc(CSc1ccccc1)n2C1CC1
InChIInChI=1S/C21H23BrN2OS/c1-23(2)12-18-17-10-15(13-26-16-6-4-3-5-7-16)24(14-8-9-14)20(17)11-19(22)21(18)25/h3-7,10-11,14,25H,8-9,12-13H2,1-2H3
InChIKeyQRSWOIDHVMPIRK-UHFFFAOYSA-N
MW431.40 g/mol
LogP5.80
Rot. Bonds6

About 6-bromo-1-cyclopropyl-4-[(dimethylamino)methyl]-2-(phenylsulfanylmethyl)indol-5-ol

6-bromo-1-cyclopropyl-4-[(dimethylamino)methyl]-2-(phenylsulfanylmethyl)indol-5-ol (PubChem CID 141286023) has the molecular formula C21H23BrN2OS and a molecular weight of 431.40 g/mol. Its IUPAC name is 6-bromo-1-cyclopropyl-4-[(dimethylamino)methyl]-2-(phenylsulfanylmethyl)indol-5-ol.

Molecular Properties

Compound Name6-bromo-1-cyclopropyl-4-[(dimethylamino)methyl]-2-(phenylsulfanylmethyl)indol-5-ol
PubChem CID141286023
Molecular FormulaC21H23BrN2OS
Molecular Weight431.40 g/mol
Exact Mass430.07
IUPAC Name6-bromo-1-cyclopropyl-4-[(dimethylamino)methyl]-2-(phenylsulfanylmethyl)indol-5-ol
SMILESCN(C)Cc1c(O)c(Br)cc2c1cc(CSc1ccccc1)n2C1CC1
InChIInChI=1S/C21H23BrN2OS/c1-23(2)12-18-17-10-15(13-26-16-6-4-3-5-7-16)24(14-8-9-14)20(17)11-19(22)21(18)25/h3-7,10-11,14,25H,8-9,12-13H2,1-2H3
InChIKeyQRSWOIDHVMPIRK-UHFFFAOYSA-N
XLogP5.80
TPSA28.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.40
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 6-bromo-1-cyclopropyl-4-[(dimethylamino)methyl]-2-(phenylsulfanylmethyl)indol-5-ol 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 6-bromo-1-cyclopropyl-4-[(dimethylamino)methyl]-2-(phenylsulfanylmethyl)indol-5-ol?
The IUPAC name of 6-bromo-1-cyclopropyl-4-[(dimethylamino)methyl]-2-(phenylsulfanylmethyl)indol-5-ol (CID 141286023) is 6-bromo-1-cyclopropyl-4-[(dimethylamino)methyl]-2-(phenylsulfanylmethyl)indol-5-ol.
What is the SMILES notation for 6-bromo-1-cyclopropyl-4-[(dimethylamino)methyl]-2-(phenylsulfanylmethyl)indol-5-ol?
The canonical SMILES for 6-bromo-1-cyclopropyl-4-[(dimethylamino)methyl]-2-(phenylsulfanylmethyl)indol-5-ol is CN(C)Cc1c(O)c(Br)cc2c1cc(CSc1ccccc1)n2C1CC1.
What is the InChIKey of 6-bromo-1-cyclopropyl-4-[(dimethylamino)methyl]-2-(phenylsulfanylmethyl)indol-5-ol?
The InChIKey is QRSWOIDHVMPIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2OS/c1-23(2)12-18-17-10-15(13-26-16-6-4-3-5-7-16)24(14-8-9-14)20(17)11-19(22)21(18)25/h3-7,10-11,14,25H,8-9,12-13H2,1-2H3.
What are the key properties of 6-bromo-1-cyclopropyl-4-[(dimethylamino)methyl]-2-(phenylsulfanylmethyl)indol-5-ol?
6-bromo-1-cyclopropyl-4-[(dimethylamino)methyl]-2-(phenylsulfanylmethyl)indol-5-ol has a molecular weight of 431.40 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-cyclopropyl-4-[(dimethylamino)methyl]-2-(phenylsulfanylmethyl)indol-5-ol is sourced from PubChem (CID 141286023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).