6-[4-(1-methylindol-5-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]pyridine-3-carbonitrile

C23H18N4O3S — CID 66562262

IUPAC6-[4-(1-methylindol-5-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]pyridine-3-carbonitrile
SMILESCn1ccc2cc(S(=O)(=O)N3CCOc4ccc(-c5ccc(C#N)cn5)cc43)ccc21
InChIInChI=1S/C23H18N4O3S/c1-26-9-8-18-12-19(4-6-21(18)26)31(28,29)27-10-11-30-23-7-3-17(13-22(23)27)20-5-2-16(14-24)15-25-20/h2-9,12-13,15H,10-11H2,1H3
InChIKeyKMIKPWZZGNOJRC-UHFFFAOYSA-N
MW430.49 g/mol
LogP3.70
Rot. Bonds3

About 6-[4-(1-methylindol-5-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]pyridine-3-carbonitrile

6-[4-(1-methylindol-5-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]pyridine-3-carbonitrile (PubChem CID 66562262) has the molecular formula C23H18N4O3S and a molecular weight of 430.49 g/mol. Its IUPAC name is 6-[4-(1-methylindol-5-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-(1-methylindol-5-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]pyridine-3-carbonitrile
PubChem CID66562262
Molecular FormulaC23H18N4O3S
Molecular Weight430.49 g/mol
Exact Mass430.11
IUPAC Name6-[4-(1-methylindol-5-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]pyridine-3-carbonitrile
SMILESCn1ccc2cc(S(=O)(=O)N3CCOc4ccc(-c5ccc(C#N)cn5)cc43)ccc21
InChIInChI=1S/C23H18N4O3S/c1-26-9-8-18-12-19(4-6-21(18)26)31(28,29)27-10-11-30-23-7-3-17(13-22(23)27)20-5-2-16(14-24)15-25-20/h2-9,12-13,15H,10-11H2,1H3
InChIKeyKMIKPWZZGNOJRC-UHFFFAOYSA-N
XLogP3.70
TPSA88.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(1-methylindol-5-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-(1-methylindol-5-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]pyridine-3-carbonitrile (CID 66562262) is 6-[4-(1-methylindol-5-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-(1-methylindol-5-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-(1-methylindol-5-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]pyridine-3-carbonitrile is Cn1ccc2cc(S(=O)(=O)N3CCOc4ccc(-c5ccc(C#N)cn5)cc43)ccc21.
What is the InChIKey of 6-[4-(1-methylindol-5-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]pyridine-3-carbonitrile?
The InChIKey is KMIKPWZZGNOJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O3S/c1-26-9-8-18-12-19(4-6-21(18)26)31(28,29)27-10-11-30-23-7-3-17(13-22(23)27)20-5-2-16(14-24)15-25-20/h2-9,12-13,15H,10-11H2,1H3.
What are the key properties of 6-[4-(1-methylindol-5-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]pyridine-3-carbonitrile?
6-[4-(1-methylindol-5-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]pyridine-3-carbonitrile has a molecular weight of 430.49 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1-methylindol-5-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 66562262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).