methyl 7-(2-chloroethylsulfinyl)pyrido[1,2-a]indole-10-carboxylate

C16H14ClNO3S — CID 66667495

IUPACmethyl 7-(2-chloroethylsulfinyl)pyrido[1,2-a]indole-10-carboxylate
SMILESCOC(=O)c1c2ccccc2n2cc(S(=O)CCCl)ccc12
InChIInChI=1S/C16H14ClNO3S/c1-21-16(19)15-12-4-2-3-5-13(12)18-10-11(6-7-14(15)18)22(20)9-8-17/h2-7,10H,8-9H2,1H3
InChIKeyCAEZPNDNPKIOFZ-UHFFFAOYSA-N
MW335.81 g/mol
LogP3.23
Rot. Bonds4

About methyl 7-(2-chloroethylsulfinyl)pyrido[1,2-a]indole-10-carboxylate

methyl 7-(2-chloroethylsulfinyl)pyrido[1,2-a]indole-10-carboxylate (PubChem CID 66667495) has the molecular formula C16H14ClNO3S and a molecular weight of 335.81 g/mol. Its IUPAC name is methyl 7-(2-chloroethylsulfinyl)pyrido[1,2-a]indole-10-carboxylate.

Molecular Properties

Compound Namemethyl 7-(2-chloroethylsulfinyl)pyrido[1,2-a]indole-10-carboxylate
PubChem CID66667495
Molecular FormulaC16H14ClNO3S
Molecular Weight335.81 g/mol
Exact Mass335.04
IUPAC Namemethyl 7-(2-chloroethylsulfinyl)pyrido[1,2-a]indole-10-carboxylate
SMILESCOC(=O)c1c2ccccc2n2cc(S(=O)CCCl)ccc12
InChIInChI=1S/C16H14ClNO3S/c1-21-16(19)15-12-4-2-3-5-13(12)18-10-11(6-7-14(15)18)22(20)9-8-17/h2-7,10H,8-9H2,1H3
InChIKeyCAEZPNDNPKIOFZ-UHFFFAOYSA-N
XLogP3.23
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.81
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 7-(2-chloroethylsulfinyl)pyrido[1,2-a]indole-10-carboxylate?
The IUPAC name of methyl 7-(2-chloroethylsulfinyl)pyrido[1,2-a]indole-10-carboxylate (CID 66667495) is methyl 7-(2-chloroethylsulfinyl)pyrido[1,2-a]indole-10-carboxylate.
What is the SMILES notation for methyl 7-(2-chloroethylsulfinyl)pyrido[1,2-a]indole-10-carboxylate?
The canonical SMILES for methyl 7-(2-chloroethylsulfinyl)pyrido[1,2-a]indole-10-carboxylate is COC(=O)c1c2ccccc2n2cc(S(=O)CCCl)ccc12.
What is the InChIKey of methyl 7-(2-chloroethylsulfinyl)pyrido[1,2-a]indole-10-carboxylate?
The InChIKey is CAEZPNDNPKIOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO3S/c1-21-16(19)15-12-4-2-3-5-13(12)18-10-11(6-7-14(15)18)22(20)9-8-17/h2-7,10H,8-9H2,1H3.
What are the key properties of methyl 7-(2-chloroethylsulfinyl)pyrido[1,2-a]indole-10-carboxylate?
methyl 7-(2-chloroethylsulfinyl)pyrido[1,2-a]indole-10-carboxylate has a molecular weight of 335.81 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(2-chloroethylsulfinyl)pyrido[1,2-a]indole-10-carboxylate is sourced from PubChem (CID 66667495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).