2-butyl-6-methyl-3-phenylsulfanyl-1H-indole

C19H21NS — CID 138969711

IUPAC2-butyl-6-methyl-3-phenylsulfanyl-1H-indole
SMILESCCCCc1[nH]c2cc(C)ccc2c1Sc1ccccc1
InChIInChI=1S/C19H21NS/c1-3-4-10-17-19(21-15-8-6-5-7-9-15)16-12-11-14(2)13-18(16)20-17/h5-9,11-13,20H,3-4,10H2,1-2H3
InChIKeyUKBOFECYJPLLHP-UHFFFAOYSA-N
MW295.45 g/mol
LogP5.97
Rot. Bonds5

About 2-butyl-6-methyl-3-phenylsulfanyl-1H-indole

2-butyl-6-methyl-3-phenylsulfanyl-1H-indole (PubChem CID 138969711) has the molecular formula C19H21NS and a molecular weight of 295.45 g/mol. Its IUPAC name is 2-butyl-6-methyl-3-phenylsulfanyl-1H-indole.

Molecular Properties

Compound Name2-butyl-6-methyl-3-phenylsulfanyl-1H-indole
PubChem CID138969711
Molecular FormulaC19H21NS
Molecular Weight295.45 g/mol
Exact Mass295.14
IUPAC Name2-butyl-6-methyl-3-phenylsulfanyl-1H-indole
SMILESCCCCc1[nH]c2cc(C)ccc2c1Sc1ccccc1
InChIInChI=1S/C19H21NS/c1-3-4-10-17-19(21-15-8-6-5-7-9-15)16-12-11-14(2)13-18(16)20-17/h5-9,11-13,20H,3-4,10H2,1-2H3
InChIKeyUKBOFECYJPLLHP-UHFFFAOYSA-N
XLogP5.97
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.45
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-6-methyl-3-phenylsulfanyl-1H-indole?
The IUPAC name of 2-butyl-6-methyl-3-phenylsulfanyl-1H-indole (CID 138969711) is 2-butyl-6-methyl-3-phenylsulfanyl-1H-indole.
What is the SMILES notation for 2-butyl-6-methyl-3-phenylsulfanyl-1H-indole?
The canonical SMILES for 2-butyl-6-methyl-3-phenylsulfanyl-1H-indole is CCCCc1[nH]c2cc(C)ccc2c1Sc1ccccc1.
What is the InChIKey of 2-butyl-6-methyl-3-phenylsulfanyl-1H-indole?
The InChIKey is UKBOFECYJPLLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NS/c1-3-4-10-17-19(21-15-8-6-5-7-9-15)16-12-11-14(2)13-18(16)20-17/h5-9,11-13,20H,3-4,10H2,1-2H3.
What are the key properties of 2-butyl-6-methyl-3-phenylsulfanyl-1H-indole?
2-butyl-6-methyl-3-phenylsulfanyl-1H-indole has a molecular weight of 295.45 g/mol, XLogP of 5.97, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-6-methyl-3-phenylsulfanyl-1H-indole is sourced from PubChem (CID 138969711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).