1-benzyl-3-(6-methoxy-1,3-dihydrobenzo[f][2]benzothiol-4-yl)indole

C28H23NOS — CID 135034065

IUPAC1-benzyl-3-(6-methoxy-1,3-dihydrobenzo[f][2]benzothiol-4-yl)indole
SMILESCOc1ccc2cc3c(c(-c4cn(Cc5ccccc5)c5ccccc45)c2c1)CSC3
InChIInChI=1S/C28H23NOS/c1-30-22-12-11-20-13-21-17-31-18-26(21)28(24(20)14-22)25-16-29(15-19-7-3-2-4-8-19)27-10-6-5-9-23(25)27/h2-14,16H,15,17-18H2,1H3
InChIKeyOBNMVIPDFOXLHS-UHFFFAOYSA-N
MW421.57 g/mol
LogP7.27
Rot. Bonds4

About 1-benzyl-3-(6-methoxy-1,3-dihydrobenzo[f][2]benzothiol-4-yl)indole

1-benzyl-3-(6-methoxy-1,3-dihydrobenzo[f][2]benzothiol-4-yl)indole (PubChem CID 135034065) has the molecular formula C28H23NOS and a molecular weight of 421.57 g/mol. Its IUPAC name is 1-benzyl-3-(6-methoxy-1,3-dihydrobenzo[f][2]benzothiol-4-yl)indole.

Molecular Properties

Compound Name1-benzyl-3-(6-methoxy-1,3-dihydrobenzo[f][2]benzothiol-4-yl)indole
PubChem CID135034065
Molecular FormulaC28H23NOS
Molecular Weight421.57 g/mol
Exact Mass421.15
IUPAC Name1-benzyl-3-(6-methoxy-1,3-dihydrobenzo[f][2]benzothiol-4-yl)indole
SMILESCOc1ccc2cc3c(c(-c4cn(Cc5ccccc5)c5ccccc45)c2c1)CSC3
InChIInChI=1S/C28H23NOS/c1-30-22-12-11-20-13-21-17-31-18-26(21)28(24(20)14-22)25-16-29(15-19-7-3-2-4-8-19)27-10-6-5-9-23(25)27/h2-14,16H,15,17-18H2,1H3
InChIKeyOBNMVIPDFOXLHS-UHFFFAOYSA-N
XLogP7.27
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.57
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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US9211296, Table 7, Compd: 4
CID 44568846
1-[2-(1-naphthyloxy)ethyl]-3-(1-pyrrolidinylcarbonothioyl)-1H-indole
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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(6-methoxy-1,3-dihydrobenzo[f][2]benzothiol-4-yl)indole?
The IUPAC name of 1-benzyl-3-(6-methoxy-1,3-dihydrobenzo[f][2]benzothiol-4-yl)indole (CID 135034065) is 1-benzyl-3-(6-methoxy-1,3-dihydrobenzo[f][2]benzothiol-4-yl)indole.
What is the SMILES notation for 1-benzyl-3-(6-methoxy-1,3-dihydrobenzo[f][2]benzothiol-4-yl)indole?
The canonical SMILES for 1-benzyl-3-(6-methoxy-1,3-dihydrobenzo[f][2]benzothiol-4-yl)indole is COc1ccc2cc3c(c(-c4cn(Cc5ccccc5)c5ccccc45)c2c1)CSC3.
What is the InChIKey of 1-benzyl-3-(6-methoxy-1,3-dihydrobenzo[f][2]benzothiol-4-yl)indole?
The InChIKey is OBNMVIPDFOXLHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23NOS/c1-30-22-12-11-20-13-21-17-31-18-26(21)28(24(20)14-22)25-16-29(15-19-7-3-2-4-8-19)27-10-6-5-9-23(25)27/h2-14,16H,15,17-18H2,1H3.
What are the key properties of 1-benzyl-3-(6-methoxy-1,3-dihydrobenzo[f][2]benzothiol-4-yl)indole?
1-benzyl-3-(6-methoxy-1,3-dihydrobenzo[f][2]benzothiol-4-yl)indole has a molecular weight of 421.57 g/mol, XLogP of 7.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(6-methoxy-1,3-dihydrobenzo[f][2]benzothiol-4-yl)indole is sourced from PubChem (CID 135034065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).