5-methoxy-1-[(4-methoxyphenyl)methylsulfonyl]indole-3-carbaldehyde

C18H17NO5S — CID 23073457

IUPAC5-methoxy-1-[(4-methoxyphenyl)methylsulfonyl]indole-3-carbaldehyde
SMILESCOc1ccc(CS(=O)(=O)n2cc(C=O)c3cc(OC)ccc32)cc1
InChIInChI=1S/C18H17NO5S/c1-23-15-5-3-13(4-6-15)12-25(21,22)19-10-14(11-20)17-9-16(24-2)7-8-18(17)19/h3-11H,12H2,1-2H3
InChIKeyOOXMVRKNIFNONV-UHFFFAOYSA-N
MW359.40 g/mol
LogP2.85
Rot. Bonds6

About 5-methoxy-1-[(4-methoxyphenyl)methylsulfonyl]indole-3-carbaldehyde

5-methoxy-1-[(4-methoxyphenyl)methylsulfonyl]indole-3-carbaldehyde (PubChem CID 23073457) has the molecular formula C18H17NO5S and a molecular weight of 359.40 g/mol. Its IUPAC name is 5-methoxy-1-[(4-methoxyphenyl)methylsulfonyl]indole-3-carbaldehyde.

Molecular Properties

Compound Name5-methoxy-1-[(4-methoxyphenyl)methylsulfonyl]indole-3-carbaldehyde
PubChem CID23073457
Molecular FormulaC18H17NO5S
Molecular Weight359.40 g/mol
Exact Mass359.08
IUPAC Name5-methoxy-1-[(4-methoxyphenyl)methylsulfonyl]indole-3-carbaldehyde
SMILESCOc1ccc(CS(=O)(=O)n2cc(C=O)c3cc(OC)ccc32)cc1
InChIInChI=1S/C18H17NO5S/c1-23-15-5-3-13(4-6-15)12-25(21,22)19-10-14(11-20)17-9-16(24-2)7-8-18(17)19/h3-11H,12H2,1-2H3
InChIKeyOOXMVRKNIFNONV-UHFFFAOYSA-N
XLogP2.85
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-1-[(4-methoxyphenyl)methylsulfonyl]indole-3-carbaldehyde?
The IUPAC name of 5-methoxy-1-[(4-methoxyphenyl)methylsulfonyl]indole-3-carbaldehyde (CID 23073457) is 5-methoxy-1-[(4-methoxyphenyl)methylsulfonyl]indole-3-carbaldehyde.
What is the SMILES notation for 5-methoxy-1-[(4-methoxyphenyl)methylsulfonyl]indole-3-carbaldehyde?
The canonical SMILES for 5-methoxy-1-[(4-methoxyphenyl)methylsulfonyl]indole-3-carbaldehyde is COc1ccc(CS(=O)(=O)n2cc(C=O)c3cc(OC)ccc32)cc1.
What is the InChIKey of 5-methoxy-1-[(4-methoxyphenyl)methylsulfonyl]indole-3-carbaldehyde?
The InChIKey is OOXMVRKNIFNONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5S/c1-23-15-5-3-13(4-6-15)12-25(21,22)19-10-14(11-20)17-9-16(24-2)7-8-18(17)19/h3-11H,12H2,1-2H3.
What are the key properties of 5-methoxy-1-[(4-methoxyphenyl)methylsulfonyl]indole-3-carbaldehyde?
5-methoxy-1-[(4-methoxyphenyl)methylsulfonyl]indole-3-carbaldehyde has a molecular weight of 359.40 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-1-[(4-methoxyphenyl)methylsulfonyl]indole-3-carbaldehyde is sourced from PubChem (CID 23073457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).