1-(3-bromophenyl)sulfonyl-4-(1-tert-butylpiperidin-4-yl)indole-3-carbaldehyde

C24H27BrN2O3S — CID 160831634

IUPAC1-(3-bromophenyl)sulfonyl-4-(1-tert-butylpiperidin-4-yl)indole-3-carbaldehyde
SMILESCC(C)(C)N1CCC(c2cccc3c2c(C=O)cn3S(=O)(=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C24H27BrN2O3S/c1-24(2,3)26-12-10-17(11-13-26)21-8-5-9-22-23(21)18(16-28)15-27(22)31(29,30)20-7-4-6-19(25)14-20/h4-9,14-17H,10-13H2,1-3H3
InChIKeySGWHHMWKESDAJH-UHFFFAOYSA-N
MW503.46 g/mol
LogP5.43
Rot. Bonds4

About 1-(3-bromophenyl)sulfonyl-4-(1-tert-butylpiperidin-4-yl)indole-3-carbaldehyde

1-(3-bromophenyl)sulfonyl-4-(1-tert-butylpiperidin-4-yl)indole-3-carbaldehyde (PubChem CID 160831634) has the molecular formula C24H27BrN2O3S and a molecular weight of 503.46 g/mol. Its IUPAC name is 1-(3-bromophenyl)sulfonyl-4-(1-tert-butylpiperidin-4-yl)indole-3-carbaldehyde.

Molecular Properties

Compound Name1-(3-bromophenyl)sulfonyl-4-(1-tert-butylpiperidin-4-yl)indole-3-carbaldehyde
PubChem CID160831634
Molecular FormulaC24H27BrN2O3S
Molecular Weight503.46 g/mol
Exact Mass502.09
IUPAC Name1-(3-bromophenyl)sulfonyl-4-(1-tert-butylpiperidin-4-yl)indole-3-carbaldehyde
SMILESCC(C)(C)N1CCC(c2cccc3c2c(C=O)cn3S(=O)(=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C24H27BrN2O3S/c1-24(2,3)26-12-10-17(11-13-26)21-8-5-9-22-23(21)18(16-28)15-27(22)31(29,30)20-7-4-6-19(25)14-20/h4-9,14-17H,10-13H2,1-3H3
InChIKeySGWHHMWKESDAJH-UHFFFAOYSA-N
XLogP5.43
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.46
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)sulfonyl-4-(1-tert-butylpiperidin-4-yl)indole-3-carbaldehyde?
The IUPAC name of 1-(3-bromophenyl)sulfonyl-4-(1-tert-butylpiperidin-4-yl)indole-3-carbaldehyde (CID 160831634) is 1-(3-bromophenyl)sulfonyl-4-(1-tert-butylpiperidin-4-yl)indole-3-carbaldehyde.
What is the SMILES notation for 1-(3-bromophenyl)sulfonyl-4-(1-tert-butylpiperidin-4-yl)indole-3-carbaldehyde?
The canonical SMILES for 1-(3-bromophenyl)sulfonyl-4-(1-tert-butylpiperidin-4-yl)indole-3-carbaldehyde is CC(C)(C)N1CCC(c2cccc3c2c(C=O)cn3S(=O)(=O)c2cccc(Br)c2)CC1.
What is the InChIKey of 1-(3-bromophenyl)sulfonyl-4-(1-tert-butylpiperidin-4-yl)indole-3-carbaldehyde?
The InChIKey is SGWHHMWKESDAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrN2O3S/c1-24(2,3)26-12-10-17(11-13-26)21-8-5-9-22-23(21)18(16-28)15-27(22)31(29,30)20-7-4-6-19(25)14-20/h4-9,14-17H,10-13H2,1-3H3.
What are the key properties of 1-(3-bromophenyl)sulfonyl-4-(1-tert-butylpiperidin-4-yl)indole-3-carbaldehyde?
1-(3-bromophenyl)sulfonyl-4-(1-tert-butylpiperidin-4-yl)indole-3-carbaldehyde has a molecular weight of 503.46 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)sulfonyl-4-(1-tert-butylpiperidin-4-yl)indole-3-carbaldehyde is sourced from PubChem (CID 160831634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).