3-[1-(4-chlorophenyl)prop-2-enylsulfonyl]-1-methylindole-2-carbaldehyde

C19H16ClNO3S — CID 174634779

IUPAC3-[1-(4-chlorophenyl)prop-2-enylsulfonyl]-1-methylindole-2-carbaldehyde
SMILESC=CC(c1ccc(Cl)cc1)S(=O)(=O)c1c(C=O)n(C)c2ccccc12
InChIInChI=1S/C19H16ClNO3S/c1-3-18(13-8-10-14(20)11-9-13)25(23,24)19-15-6-4-5-7-16(15)21(2)17(19)12-22/h3-12,18H,1H2,2H3
InChIKeyTUAMGLFLLSQWDP-UHFFFAOYSA-N
MW373.86 g/mol
LogP4.35
Rot. Bonds5

About 3-[1-(4-chlorophenyl)prop-2-enylsulfonyl]-1-methylindole-2-carbaldehyde

3-[1-(4-chlorophenyl)prop-2-enylsulfonyl]-1-methylindole-2-carbaldehyde (PubChem CID 174634779) has the molecular formula C19H16ClNO3S and a molecular weight of 373.86 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)prop-2-enylsulfonyl]-1-methylindole-2-carbaldehyde.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)prop-2-enylsulfonyl]-1-methylindole-2-carbaldehyde
PubChem CID174634779
Molecular FormulaC19H16ClNO3S
Molecular Weight373.86 g/mol
Exact Mass373.05
IUPAC Name3-[1-(4-chlorophenyl)prop-2-enylsulfonyl]-1-methylindole-2-carbaldehyde
SMILESC=CC(c1ccc(Cl)cc1)S(=O)(=O)c1c(C=O)n(C)c2ccccc12
InChIInChI=1S/C19H16ClNO3S/c1-3-18(13-8-10-14(20)11-9-13)25(23,24)19-15-6-4-5-7-16(15)21(2)17(19)12-22/h3-12,18H,1H2,2H3
InChIKeyTUAMGLFLLSQWDP-UHFFFAOYSA-N
XLogP4.35
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.86
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,2-bis[1-(4-chlorophenyl)prop-2-enylsulfonyl]-3-phenylbenzene
CID 174755685
1-methyl-3-pent-4-enylindole-2-carbaldehyde
CID 16723386
2-deuteriocarbonyl-1-methylindole-3-carbaldehyde
CID 12584870
2-fluoro-1-methylindole-3-carbaldehyde
CID 141053587
1-methyl-2,3-bis(methylsulfonyl)indole
CID 15113358
3-[(1R)-1-(4-chlorophenyl)ethyl]-1-methylquinazoline-2,4-dione
CID 118499009
2-(2-formyl-1-methylindol-3-yl)sulfanylacetic acid
CID 11630181
1,2-dimethylindole-3-sulfonyl fluoride
CID 82287934
2-[(E)-2-(dimethylamino)ethenyl]-1-methylindole-3-carbaldehyde;ethane
CID 91058510
2-(4-chlorophenyl)-3-iodo-1-methylquinolin-4-one
CID 11703927
methyl (E)-3-(2-formyl-1-methylindol-3-yl)prop-2-enoate
CID 14642760
2-(4-chlorophenyl)-2-(1,2-dimethylindol-3-yl)ethanol
CID 24786422

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorophenyl)prop-2-enylsulfonyl]-1-methylindole-2-carbaldehyde?
The IUPAC name of 3-[1-(4-chlorophenyl)prop-2-enylsulfonyl]-1-methylindole-2-carbaldehyde (CID 174634779) is 3-[1-(4-chlorophenyl)prop-2-enylsulfonyl]-1-methylindole-2-carbaldehyde.
What is the SMILES notation for 3-[1-(4-chlorophenyl)prop-2-enylsulfonyl]-1-methylindole-2-carbaldehyde?
The canonical SMILES for 3-[1-(4-chlorophenyl)prop-2-enylsulfonyl]-1-methylindole-2-carbaldehyde is C=CC(c1ccc(Cl)cc1)S(=O)(=O)c1c(C=O)n(C)c2ccccc12.
What is the InChIKey of 3-[1-(4-chlorophenyl)prop-2-enylsulfonyl]-1-methylindole-2-carbaldehyde?
The InChIKey is TUAMGLFLLSQWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO3S/c1-3-18(13-8-10-14(20)11-9-13)25(23,24)19-15-6-4-5-7-16(15)21(2)17(19)12-22/h3-12,18H,1H2,2H3.
What are the key properties of 3-[1-(4-chlorophenyl)prop-2-enylsulfonyl]-1-methylindole-2-carbaldehyde?
3-[1-(4-chlorophenyl)prop-2-enylsulfonyl]-1-methylindole-2-carbaldehyde has a molecular weight of 373.86 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorophenyl)prop-2-enylsulfonyl]-1-methylindole-2-carbaldehyde is sourced from PubChem (CID 174634779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).