3-[(4R)-6,6-difluoro-4-(4-methoxyphenyl)sulfanylhex-5-enyl]-1-methylindole

C22H23F2NOS — CID 162623316

IUPAC3-[(4R)-6,6-difluoro-4-(4-methoxyphenyl)sulfanylhex-5-enyl]-1-methylindole
SMILESCOc1ccc(S[C@@H](C=C(F)F)CCCc2cn(C)c3ccccc23)cc1
InChIInChI=1S/C22H23F2NOS/c1-25-15-16(20-8-3-4-9-21(20)25)6-5-7-19(14-22(23)24)27-18-12-10-17(26-2)11-13-18/h3-4,8-15,19H,5-7H2,1-2H3/t19-/m1/s1
InChIKeyRWXRXXUAMSHVPN-LJQANCHMSA-N
MW387.50 g/mol
LogP6.45
Rot. Bonds8

About 3-[(4R)-6,6-difluoro-4-(4-methoxyphenyl)sulfanylhex-5-enyl]-1-methylindole

3-[(4R)-6,6-difluoro-4-(4-methoxyphenyl)sulfanylhex-5-enyl]-1-methylindole (PubChem CID 162623316) has the molecular formula C22H23F2NOS and a molecular weight of 387.50 g/mol. Its IUPAC name is 3-[(4R)-6,6-difluoro-4-(4-methoxyphenyl)sulfanylhex-5-enyl]-1-methylindole.

Molecular Properties

Compound Name3-[(4R)-6,6-difluoro-4-(4-methoxyphenyl)sulfanylhex-5-enyl]-1-methylindole
PubChem CID162623316
Molecular FormulaC22H23F2NOS
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC Name3-[(4R)-6,6-difluoro-4-(4-methoxyphenyl)sulfanylhex-5-enyl]-1-methylindole
SMILESCOc1ccc(S[C@@H](C=C(F)F)CCCc2cn(C)c3ccccc23)cc1
InChIInChI=1S/C22H23F2NOS/c1-25-15-16(20-8-3-4-9-21(20)25)6-5-7-19(14-22(23)24)27-18-12-10-17(26-2)11-13-18/h3-4,8-15,19H,5-7H2,1-2H3/t19-/m1/s1
InChIKeyRWXRXXUAMSHVPN-LJQANCHMSA-N
XLogP6.45
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.50
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[(4R)-6,6-difluoro-4-(4-methoxyphenyl)sulfanylhex-5-enyl]-1-methylindole 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-[(4R)-6,6-difluoro-4-(4-methoxyphenyl)sulfanylhex-5-enyl]-1-methylindole?
The IUPAC name of 3-[(4R)-6,6-difluoro-4-(4-methoxyphenyl)sulfanylhex-5-enyl]-1-methylindole (CID 162623316) is 3-[(4R)-6,6-difluoro-4-(4-methoxyphenyl)sulfanylhex-5-enyl]-1-methylindole.
What is the SMILES notation for 3-[(4R)-6,6-difluoro-4-(4-methoxyphenyl)sulfanylhex-5-enyl]-1-methylindole?
The canonical SMILES for 3-[(4R)-6,6-difluoro-4-(4-methoxyphenyl)sulfanylhex-5-enyl]-1-methylindole is COc1ccc(S[C@@H](C=C(F)F)CCCc2cn(C)c3ccccc23)cc1.
What is the InChIKey of 3-[(4R)-6,6-difluoro-4-(4-methoxyphenyl)sulfanylhex-5-enyl]-1-methylindole?
The InChIKey is RWXRXXUAMSHVPN-LJQANCHMSA-N. The full InChI is InChI=1S/C22H23F2NOS/c1-25-15-16(20-8-3-4-9-21(20)25)6-5-7-19(14-22(23)24)27-18-12-10-17(26-2)11-13-18/h3-4,8-15,19H,5-7H2,1-2H3/t19-/m1/s1.
What are the key properties of 3-[(4R)-6,6-difluoro-4-(4-methoxyphenyl)sulfanylhex-5-enyl]-1-methylindole?
3-[(4R)-6,6-difluoro-4-(4-methoxyphenyl)sulfanylhex-5-enyl]-1-methylindole has a molecular weight of 387.50 g/mol, XLogP of 6.45, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R)-6,6-difluoro-4-(4-methoxyphenyl)sulfanylhex-5-enyl]-1-methylindole is sourced from PubChem (CID 162623316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).