methyl 1-[3-(3-chlorophenyl)prop-2-enylsulfonyl]indole-2-carboxylate

C19H16ClNO4S — CID 174407180

IUPACmethyl 1-[3-(3-chlorophenyl)prop-2-enylsulfonyl]indole-2-carboxylate
SMILESCOC(=O)c1cc2ccccc2n1S(=O)(=O)CC=Cc1cccc(Cl)c1
InChIInChI=1S/C19H16ClNO4S/c1-25-19(22)18-13-15-8-2-3-10-17(15)21(18)26(23,24)11-5-7-14-6-4-9-16(20)12-14/h2-10,12-13H,11H2,1H3
InChIKeyLSBWNNSDGRUHBD-UHFFFAOYSA-N
MW389.86 g/mol
LogP3.97
Rot. Bonds5

About methyl 1-[3-(3-chlorophenyl)prop-2-enylsulfonyl]indole-2-carboxylate

methyl 1-[3-(3-chlorophenyl)prop-2-enylsulfonyl]indole-2-carboxylate (PubChem CID 174407180) has the molecular formula C19H16ClNO4S and a molecular weight of 389.86 g/mol. Its IUPAC name is methyl 1-[3-(3-chlorophenyl)prop-2-enylsulfonyl]indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-(3-chlorophenyl)prop-2-enylsulfonyl]indole-2-carboxylate
PubChem CID174407180
Molecular FormulaC19H16ClNO4S
Molecular Weight389.86 g/mol
Exact Mass389.05
IUPAC Namemethyl 1-[3-(3-chlorophenyl)prop-2-enylsulfonyl]indole-2-carboxylate
SMILESCOC(=O)c1cc2ccccc2n1S(=O)(=O)CC=Cc1cccc(Cl)c1
InChIInChI=1S/C19H16ClNO4S/c1-25-19(22)18-13-15-8-2-3-10-17(15)21(18)26(23,24)11-5-7-14-6-4-9-16(20)12-14/h2-10,12-13H,11H2,1H3
InChIKeyLSBWNNSDGRUHBD-UHFFFAOYSA-N
XLogP3.97
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.86
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-(3-chlorophenyl)prop-2-enylsulfonyl]indole-2-carboxylate?
The IUPAC name of methyl 1-[3-(3-chlorophenyl)prop-2-enylsulfonyl]indole-2-carboxylate (CID 174407180) is methyl 1-[3-(3-chlorophenyl)prop-2-enylsulfonyl]indole-2-carboxylate.
What is the SMILES notation for methyl 1-[3-(3-chlorophenyl)prop-2-enylsulfonyl]indole-2-carboxylate?
The canonical SMILES for methyl 1-[3-(3-chlorophenyl)prop-2-enylsulfonyl]indole-2-carboxylate is COC(=O)c1cc2ccccc2n1S(=O)(=O)CC=Cc1cccc(Cl)c1.
What is the InChIKey of methyl 1-[3-(3-chlorophenyl)prop-2-enylsulfonyl]indole-2-carboxylate?
The InChIKey is LSBWNNSDGRUHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO4S/c1-25-19(22)18-13-15-8-2-3-10-17(15)21(18)26(23,24)11-5-7-14-6-4-9-16(20)12-14/h2-10,12-13H,11H2,1H3.
What are the key properties of methyl 1-[3-(3-chlorophenyl)prop-2-enylsulfonyl]indole-2-carboxylate?
methyl 1-[3-(3-chlorophenyl)prop-2-enylsulfonyl]indole-2-carboxylate has a molecular weight of 389.86 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-(3-chlorophenyl)prop-2-enylsulfonyl]indole-2-carboxylate is sourced from PubChem (CID 174407180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).