ethyl 2-[(3-chlorophenyl)sulfanylmethyl]-5-hydroxy-1H-benzo[g]indole-3-carboxylate

C22H18ClNO3S — CID 127027059

IUPACethyl 2-[(3-chlorophenyl)sulfanylmethyl]-5-hydroxy-1H-benzo[g]indole-3-carboxylate
SMILESCCOC(=O)c1c(CSc2cccc(Cl)c2)[nH]c2c1cc(O)c1ccccc12
InChIInChI=1S/C22H18ClNO3S/c1-2-27-22(26)20-17-11-19(25)15-8-3-4-9-16(15)21(17)24-18(20)12-28-14-7-5-6-13(23)10-14/h3-11,24-25H,2,12H2,1H3
InChIKeyKGTYTTGDAYQBTI-UHFFFAOYSA-N
MW411.91 g/mol
LogP6.15
Rot. Bonds5

About ethyl 2-[(3-chlorophenyl)sulfanylmethyl]-5-hydroxy-1H-benzo[g]indole-3-carboxylate

ethyl 2-[(3-chlorophenyl)sulfanylmethyl]-5-hydroxy-1H-benzo[g]indole-3-carboxylate (PubChem CID 127027059) has the molecular formula C22H18ClNO3S and a molecular weight of 411.91 g/mol. Its IUPAC name is ethyl 2-[(3-chlorophenyl)sulfanylmethyl]-5-hydroxy-1H-benzo[g]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3-chlorophenyl)sulfanylmethyl]-5-hydroxy-1H-benzo[g]indole-3-carboxylate
PubChem CID127027059
Molecular FormulaC22H18ClNO3S
Molecular Weight411.91 g/mol
Exact Mass411.07
IUPAC Nameethyl 2-[(3-chlorophenyl)sulfanylmethyl]-5-hydroxy-1H-benzo[g]indole-3-carboxylate
SMILESCCOC(=O)c1c(CSc2cccc(Cl)c2)[nH]c2c1cc(O)c1ccccc12
InChIInChI=1S/C22H18ClNO3S/c1-2-27-22(26)20-17-11-19(25)15-8-3-4-9-16(15)21(17)24-18(20)12-28-14-7-5-6-13(23)10-14/h3-11,24-25H,2,12H2,1H3
InChIKeyKGTYTTGDAYQBTI-UHFFFAOYSA-N
XLogP6.15
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.91
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-chlorophenyl)sulfanylmethyl]-5-hydroxy-1H-benzo[g]indole-3-carboxylate?
The IUPAC name of ethyl 2-[(3-chlorophenyl)sulfanylmethyl]-5-hydroxy-1H-benzo[g]indole-3-carboxylate (CID 127027059) is ethyl 2-[(3-chlorophenyl)sulfanylmethyl]-5-hydroxy-1H-benzo[g]indole-3-carboxylate.
What is the SMILES notation for ethyl 2-[(3-chlorophenyl)sulfanylmethyl]-5-hydroxy-1H-benzo[g]indole-3-carboxylate?
The canonical SMILES for ethyl 2-[(3-chlorophenyl)sulfanylmethyl]-5-hydroxy-1H-benzo[g]indole-3-carboxylate is CCOC(=O)c1c(CSc2cccc(Cl)c2)[nH]c2c1cc(O)c1ccccc12.
What is the InChIKey of ethyl 2-[(3-chlorophenyl)sulfanylmethyl]-5-hydroxy-1H-benzo[g]indole-3-carboxylate?
The InChIKey is KGTYTTGDAYQBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClNO3S/c1-2-27-22(26)20-17-11-19(25)15-8-3-4-9-16(15)21(17)24-18(20)12-28-14-7-5-6-13(23)10-14/h3-11,24-25H,2,12H2,1H3.
What are the key properties of ethyl 2-[(3-chlorophenyl)sulfanylmethyl]-5-hydroxy-1H-benzo[g]indole-3-carboxylate?
ethyl 2-[(3-chlorophenyl)sulfanylmethyl]-5-hydroxy-1H-benzo[g]indole-3-carboxylate has a molecular weight of 411.91 g/mol, XLogP of 6.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-chlorophenyl)sulfanylmethyl]-5-hydroxy-1H-benzo[g]indole-3-carboxylate is sourced from PubChem (CID 127027059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).