1-(benzenesulfonyl)-5-chloro-3-[ethoxy-(4-methylphenyl)phosphanyl]indole-2-carbaldehyde

C24H21ClNO4PS — CID 143275051

IUPAC1-(benzenesulfonyl)-5-chloro-3-[ethoxy-(4-methylphenyl)phosphanyl]indole-2-carbaldehyde
SMILESCCOP(c1ccc(C)cc1)c1c(C=O)n(S(=O)(=O)c2ccccc2)c2ccc(Cl)cc12
InChIInChI=1S/C24H21ClNO4PS/c1-3-30-31(19-12-9-17(2)10-13-19)24-21-15-18(25)11-14-22(21)26(23(24)16-27)32(28,29)20-7-5-4-6-8-20/h4-16H,3H2,1-2H3
InChIKeyBSDUILRKKVWPAZ-UHFFFAOYSA-N
MW485.93 g/mol
LogP5.04
Rot. Bonds7

About 1-(benzenesulfonyl)-5-chloro-3-[ethoxy-(4-methylphenyl)phosphanyl]indole-2-carbaldehyde

1-(benzenesulfonyl)-5-chloro-3-[ethoxy-(4-methylphenyl)phosphanyl]indole-2-carbaldehyde (PubChem CID 143275051) has the molecular formula C24H21ClNO4PS and a molecular weight of 485.93 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-chloro-3-[ethoxy-(4-methylphenyl)phosphanyl]indole-2-carbaldehyde.

Molecular Properties

Compound Name1-(benzenesulfonyl)-5-chloro-3-[ethoxy-(4-methylphenyl)phosphanyl]indole-2-carbaldehyde
PubChem CID143275051
Molecular FormulaC24H21ClNO4PS
Molecular Weight485.93 g/mol
Exact Mass485.06
IUPAC Name1-(benzenesulfonyl)-5-chloro-3-[ethoxy-(4-methylphenyl)phosphanyl]indole-2-carbaldehyde
SMILESCCOP(c1ccc(C)cc1)c1c(C=O)n(S(=O)(=O)c2ccccc2)c2ccc(Cl)cc12
InChIInChI=1S/C24H21ClNO4PS/c1-3-30-31(19-12-9-17(2)10-13-19)24-21-15-18(25)11-14-22(21)26(23(24)16-27)32(28,29)20-7-5-4-6-8-20/h4-16H,3H2,1-2H3
InChIKeyBSDUILRKKVWPAZ-UHFFFAOYSA-N
XLogP5.04
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.93
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-chloro-3-[ethoxy-(4-methylphenyl)phosphanyl]indole-2-carbaldehyde?
The IUPAC name of 1-(benzenesulfonyl)-5-chloro-3-[ethoxy-(4-methylphenyl)phosphanyl]indole-2-carbaldehyde (CID 143275051) is 1-(benzenesulfonyl)-5-chloro-3-[ethoxy-(4-methylphenyl)phosphanyl]indole-2-carbaldehyde.
What is the SMILES notation for 1-(benzenesulfonyl)-5-chloro-3-[ethoxy-(4-methylphenyl)phosphanyl]indole-2-carbaldehyde?
The canonical SMILES for 1-(benzenesulfonyl)-5-chloro-3-[ethoxy-(4-methylphenyl)phosphanyl]indole-2-carbaldehyde is CCOP(c1ccc(C)cc1)c1c(C=O)n(S(=O)(=O)c2ccccc2)c2ccc(Cl)cc12.
What is the InChIKey of 1-(benzenesulfonyl)-5-chloro-3-[ethoxy-(4-methylphenyl)phosphanyl]indole-2-carbaldehyde?
The InChIKey is BSDUILRKKVWPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClNO4PS/c1-3-30-31(19-12-9-17(2)10-13-19)24-21-15-18(25)11-14-22(21)26(23(24)16-27)32(28,29)20-7-5-4-6-8-20/h4-16H,3H2,1-2H3.
What are the key properties of 1-(benzenesulfonyl)-5-chloro-3-[ethoxy-(4-methylphenyl)phosphanyl]indole-2-carbaldehyde?
1-(benzenesulfonyl)-5-chloro-3-[ethoxy-(4-methylphenyl)phosphanyl]indole-2-carbaldehyde has a molecular weight of 485.93 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-5-chloro-3-[ethoxy-(4-methylphenyl)phosphanyl]indole-2-carbaldehyde is sourced from PubChem (CID 143275051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).