6-(3-ethyl-6-piperazin-1-ylindol-1-yl)sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine

C23H28N4O3S — CID 25129998

IUPAC6-(3-ethyl-6-piperazin-1-ylindol-1-yl)sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine
SMILESCCc1cn(S(=O)(=O)c2ccc3c(c2)N(C)CCO3)c2cc(N3CCNCC3)ccc12
InChIInChI=1S/C23H28N4O3S/c1-3-17-16-27(21-14-18(4-6-20(17)21)26-10-8-24-9-11-26)31(28,29)19-5-7-23-22(15-19)25(2)12-13-30-23/h4-7,14-16,24H,3,8-13H2,1-2H3
InChIKeyVYHYOZHUTZEUNP-UHFFFAOYSA-N
MW440.57 g/mol
LogP2.68
Rot. Bonds4

About 6-(3-ethyl-6-piperazin-1-ylindol-1-yl)sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine

6-(3-ethyl-6-piperazin-1-ylindol-1-yl)sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine (PubChem CID 25129998) has the molecular formula C23H28N4O3S and a molecular weight of 440.57 g/mol. Its IUPAC name is 6-(3-ethyl-6-piperazin-1-ylindol-1-yl)sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name6-(3-ethyl-6-piperazin-1-ylindol-1-yl)sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine
PubChem CID25129998
Molecular FormulaC23H28N4O3S
Molecular Weight440.57 g/mol
Exact Mass440.19
IUPAC Name6-(3-ethyl-6-piperazin-1-ylindol-1-yl)sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine
SMILESCCc1cn(S(=O)(=O)c2ccc3c(c2)N(C)CCO3)c2cc(N3CCNCC3)ccc12
InChIInChI=1S/C23H28N4O3S/c1-3-17-16-27(21-14-18(4-6-20(17)21)26-10-8-24-9-11-26)31(28,29)19-5-7-23-22(15-19)25(2)12-13-30-23/h4-7,14-16,24H,3,8-13H2,1-2H3
InChIKeyVYHYOZHUTZEUNP-UHFFFAOYSA-N
XLogP2.68
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(3-ethyl-6-piperazin-1-ylindol-1-yl)sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 6-(3-ethyl-6-piperazin-1-ylindol-1-yl)sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine (CID 25129998) is 6-(3-ethyl-6-piperazin-1-ylindol-1-yl)sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 6-(3-ethyl-6-piperazin-1-ylindol-1-yl)sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 6-(3-ethyl-6-piperazin-1-ylindol-1-yl)sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine is CCc1cn(S(=O)(=O)c2ccc3c(c2)N(C)CCO3)c2cc(N3CCNCC3)ccc12.
What is the InChIKey of 6-(3-ethyl-6-piperazin-1-ylindol-1-yl)sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine?
The InChIKey is VYHYOZHUTZEUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3S/c1-3-17-16-27(21-14-18(4-6-20(17)21)26-10-8-24-9-11-26)31(28,29)19-5-7-23-22(15-19)25(2)12-13-30-23/h4-7,14-16,24H,3,8-13H2,1-2H3.
What are the key properties of 6-(3-ethyl-6-piperazin-1-ylindol-1-yl)sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine?
6-(3-ethyl-6-piperazin-1-ylindol-1-yl)sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 440.57 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-ethyl-6-piperazin-1-ylindol-1-yl)sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 25129998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).