3-[5-methoxy-1-[4-[(quinolin-7-ylamino)methyl]phenyl]sulfonylindol-3-yl]propanal

C28H25N3O4S — CID 89205335

IUPAC3-[5-methoxy-1-[4-[(quinolin-7-ylamino)methyl]phenyl]sulfonylindol-3-yl]propanal
SMILESCOc1ccc2c(c1)c(CCC=O)cn2S(=O)(=O)c1ccc(CNc2ccc3cccnc3c2)cc1
InChIInChI=1S/C28H25N3O4S/c1-35-24-10-13-28-26(17-24)22(5-3-15-32)19-31(28)36(33,34)25-11-6-20(7-12-25)18-30-23-9-8-21-4-2-14-29-27(21)16-23/h2,4,6-17,19,30H,3,5,18H2,1H3
InChIKeyKAWXNVIFVGEBHU-UHFFFAOYSA-N
MW499.59 g/mol
LogP5.18
Rot. Bonds9

About 3-[5-methoxy-1-[4-[(quinolin-7-ylamino)methyl]phenyl]sulfonylindol-3-yl]propanal

3-[5-methoxy-1-[4-[(quinolin-7-ylamino)methyl]phenyl]sulfonylindol-3-yl]propanal (PubChem CID 89205335) has the molecular formula C28H25N3O4S and a molecular weight of 499.59 g/mol. Its IUPAC name is 3-[5-methoxy-1-[4-[(quinolin-7-ylamino)methyl]phenyl]sulfonylindol-3-yl]propanal.

Molecular Properties

Compound Name3-[5-methoxy-1-[4-[(quinolin-7-ylamino)methyl]phenyl]sulfonylindol-3-yl]propanal
PubChem CID89205335
Molecular FormulaC28H25N3O4S
Molecular Weight499.59 g/mol
Exact Mass499.16
IUPAC Name3-[5-methoxy-1-[4-[(quinolin-7-ylamino)methyl]phenyl]sulfonylindol-3-yl]propanal
SMILESCOc1ccc2c(c1)c(CCC=O)cn2S(=O)(=O)c1ccc(CNc2ccc3cccnc3c2)cc1
InChIInChI=1S/C28H25N3O4S/c1-35-24-10-13-28-26(17-24)22(5-3-15-32)19-31(28)36(33,34)25-11-6-20(7-12-25)18-30-23-9-8-21-4-2-14-29-27(21)16-23/h2,4,6-17,19,30H,3,5,18H2,1H3
InChIKeyKAWXNVIFVGEBHU-UHFFFAOYSA-N
XLogP5.18
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.59
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-methoxy-1-[4-[(quinolin-7-ylamino)methyl]phenyl]sulfonylindol-3-yl]propanal?
The IUPAC name of 3-[5-methoxy-1-[4-[(quinolin-7-ylamino)methyl]phenyl]sulfonylindol-3-yl]propanal (CID 89205335) is 3-[5-methoxy-1-[4-[(quinolin-7-ylamino)methyl]phenyl]sulfonylindol-3-yl]propanal.
What is the SMILES notation for 3-[5-methoxy-1-[4-[(quinolin-7-ylamino)methyl]phenyl]sulfonylindol-3-yl]propanal?
The canonical SMILES for 3-[5-methoxy-1-[4-[(quinolin-7-ylamino)methyl]phenyl]sulfonylindol-3-yl]propanal is COc1ccc2c(c1)c(CCC=O)cn2S(=O)(=O)c1ccc(CNc2ccc3cccnc3c2)cc1.
What is the InChIKey of 3-[5-methoxy-1-[4-[(quinolin-7-ylamino)methyl]phenyl]sulfonylindol-3-yl]propanal?
The InChIKey is KAWXNVIFVGEBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O4S/c1-35-24-10-13-28-26(17-24)22(5-3-15-32)19-31(28)36(33,34)25-11-6-20(7-12-25)18-30-23-9-8-21-4-2-14-29-27(21)16-23/h2,4,6-17,19,30H,3,5,18H2,1H3.
What are the key properties of 3-[5-methoxy-1-[4-[(quinolin-7-ylamino)methyl]phenyl]sulfonylindol-3-yl]propanal?
3-[5-methoxy-1-[4-[(quinolin-7-ylamino)methyl]phenyl]sulfonylindol-3-yl]propanal has a molecular weight of 499.59 g/mol, XLogP of 5.18, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methoxy-1-[4-[(quinolin-7-ylamino)methyl]phenyl]sulfonylindol-3-yl]propanal is sourced from PubChem (CID 89205335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).