5-chloro-1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enylsulfonyl]indole-3-carbaldehyde

C17H15ClN2O4S — CID 175243693

IUPAC5-chloro-1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enylsulfonyl]indole-3-carbaldehyde
SMILESC=CC(c1c(C)noc1C)S(=O)(=O)n1cc(C=O)c2cc(Cl)ccc21
InChIInChI=1S/C17H15ClN2O4S/c1-4-16(17-10(2)19-24-11(17)3)25(22,23)20-8-12(9-21)14-7-13(18)5-6-15(14)20/h4-9,16H,1H2,2-3H3
InChIKeyKVSKQHOHECOSIX-UHFFFAOYSA-N
MW378.84 g/mol
LogP3.82
Rot. Bonds5

About 5-chloro-1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enylsulfonyl]indole-3-carbaldehyde

5-chloro-1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enylsulfonyl]indole-3-carbaldehyde (PubChem CID 175243693) has the molecular formula C17H15ClN2O4S and a molecular weight of 378.84 g/mol. Its IUPAC name is 5-chloro-1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enylsulfonyl]indole-3-carbaldehyde.

Molecular Properties

Compound Name5-chloro-1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enylsulfonyl]indole-3-carbaldehyde
PubChem CID175243693
Molecular FormulaC17H15ClN2O4S
Molecular Weight378.84 g/mol
Exact Mass378.04
IUPAC Name5-chloro-1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enylsulfonyl]indole-3-carbaldehyde
SMILESC=CC(c1c(C)noc1C)S(=O)(=O)n1cc(C=O)c2cc(Cl)ccc21
InChIInChI=1S/C17H15ClN2O4S/c1-4-16(17-10(2)19-24-11(17)3)25(22,23)20-8-12(9-21)14-7-13(18)5-6-15(14)20/h4-9,16H,1H2,2-3H3
InChIKeyKVSKQHOHECOSIX-UHFFFAOYSA-N
XLogP3.82
TPSA82.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.84
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enylsulfonyl]indole-3-carbaldehyde?
The IUPAC name of 5-chloro-1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enylsulfonyl]indole-3-carbaldehyde (CID 175243693) is 5-chloro-1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enylsulfonyl]indole-3-carbaldehyde.
What is the SMILES notation for 5-chloro-1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enylsulfonyl]indole-3-carbaldehyde?
The canonical SMILES for 5-chloro-1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enylsulfonyl]indole-3-carbaldehyde is C=CC(c1c(C)noc1C)S(=O)(=O)n1cc(C=O)c2cc(Cl)ccc21.
What is the InChIKey of 5-chloro-1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enylsulfonyl]indole-3-carbaldehyde?
The InChIKey is KVSKQHOHECOSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O4S/c1-4-16(17-10(2)19-24-11(17)3)25(22,23)20-8-12(9-21)14-7-13(18)5-6-15(14)20/h4-9,16H,1H2,2-3H3.
What are the key properties of 5-chloro-1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enylsulfonyl]indole-3-carbaldehyde?
5-chloro-1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enylsulfonyl]indole-3-carbaldehyde has a molecular weight of 378.84 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enylsulfonyl]indole-3-carbaldehyde is sourced from PubChem (CID 175243693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).