N-[3-[3-(4-cyanophenyl)propanoyl]-1-methylindol-5-yl]quinoline-8-sulfonamide

C28H22N4O3S — CID 54087620

IUPACN-[3-[3-(4-cyanophenyl)propanoyl]-1-methylindol-5-yl]quinoline-8-sulfonamide
SMILESCn1cc(C(=O)CCc2ccc(C#N)cc2)c2cc(NS(=O)(=O)c3cccc4cccnc34)ccc21
InChIInChI=1S/C28H22N4O3S/c1-32-18-24(26(33)14-11-19-7-9-20(17-29)10-8-19)23-16-22(12-13-25(23)32)31-36(34,35)27-6-2-4-21-5-3-15-30-28(21)27/h2-10,12-13,15-16,18,31H,11,14H2,1H3
InChIKeyMROYFTIJRDGWTQ-UHFFFAOYSA-N
MW494.58 g/mol
LogP5.21
Rot. Bonds7

About N-[3-[3-(4-cyanophenyl)propanoyl]-1-methylindol-5-yl]quinoline-8-sulfonamide

N-[3-[3-(4-cyanophenyl)propanoyl]-1-methylindol-5-yl]quinoline-8-sulfonamide (PubChem CID 54087620) has the molecular formula C28H22N4O3S and a molecular weight of 494.58 g/mol. Its IUPAC name is N-[3-[3-(4-cyanophenyl)propanoyl]-1-methylindol-5-yl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[3-[3-(4-cyanophenyl)propanoyl]-1-methylindol-5-yl]quinoline-8-sulfonamide
PubChem CID54087620
Molecular FormulaC28H22N4O3S
Molecular Weight494.58 g/mol
Exact Mass494.14
IUPAC NameN-[3-[3-(4-cyanophenyl)propanoyl]-1-methylindol-5-yl]quinoline-8-sulfonamide
SMILESCn1cc(C(=O)CCc2ccc(C#N)cc2)c2cc(NS(=O)(=O)c3cccc4cccnc34)ccc21
InChIInChI=1S/C28H22N4O3S/c1-32-18-24(26(33)14-11-19-7-9-20(17-29)10-8-19)23-16-22(12-13-25(23)32)31-36(34,35)27-6-2-4-21-5-3-15-30-28(21)27/h2-10,12-13,15-16,18,31H,11,14H2,1H3
InChIKeyMROYFTIJRDGWTQ-UHFFFAOYSA-N
XLogP5.21
TPSA104.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.58
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(4-cyanophenyl)propanoyl]-1-methylindol-5-yl]quinoline-8-sulfonamide?
The IUPAC name of N-[3-[3-(4-cyanophenyl)propanoyl]-1-methylindol-5-yl]quinoline-8-sulfonamide (CID 54087620) is N-[3-[3-(4-cyanophenyl)propanoyl]-1-methylindol-5-yl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[3-[3-(4-cyanophenyl)propanoyl]-1-methylindol-5-yl]quinoline-8-sulfonamide?
The canonical SMILES for N-[3-[3-(4-cyanophenyl)propanoyl]-1-methylindol-5-yl]quinoline-8-sulfonamide is Cn1cc(C(=O)CCc2ccc(C#N)cc2)c2cc(NS(=O)(=O)c3cccc4cccnc34)ccc21.
What is the InChIKey of N-[3-[3-(4-cyanophenyl)propanoyl]-1-methylindol-5-yl]quinoline-8-sulfonamide?
The InChIKey is MROYFTIJRDGWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N4O3S/c1-32-18-24(26(33)14-11-19-7-9-20(17-29)10-8-19)23-16-22(12-13-25(23)32)31-36(34,35)27-6-2-4-21-5-3-15-30-28(21)27/h2-10,12-13,15-16,18,31H,11,14H2,1H3.
What are the key properties of N-[3-[3-(4-cyanophenyl)propanoyl]-1-methylindol-5-yl]quinoline-8-sulfonamide?
N-[3-[3-(4-cyanophenyl)propanoyl]-1-methylindol-5-yl]quinoline-8-sulfonamide has a molecular weight of 494.58 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(4-cyanophenyl)propanoyl]-1-methylindol-5-yl]quinoline-8-sulfonamide is sourced from PubChem (CID 54087620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).