7-(3-ethyl-6-piperazin-1-ylindol-1-yl)sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine;formic acid

C24H30N4O5S — CID 158801869

IUPAC7-(3-ethyl-6-piperazin-1-ylindol-1-yl)sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine;formic acid
SMILESCCc1cn(S(=O)(=O)c2ccc3c(c2)OCCN3C)c2cc(N3CCNCC3)ccc12.O=CO
InChIInChI=1S/C23H28N4O3S.CH2O2/c1-3-17-16-27(22-14-18(4-6-20(17)22)26-10-8-24-9-11-26)31(28,29)19-5-7-21-23(15-19)30-13-12-25(21)2;2-1-3/h4-7,14-16,24H,3,8-13H2,1-2H3;1H,(H,2,3)
InChIKeyITOWWUYHYIJSFO-UHFFFAOYSA-N
MW486.59 g/mol
LogP2.38
Rot. Bonds4

About 7-(3-ethyl-6-piperazin-1-ylindol-1-yl)sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine;formic acid

7-(3-ethyl-6-piperazin-1-ylindol-1-yl)sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine;formic acid (PubChem CID 158801869) has the molecular formula C24H30N4O5S and a molecular weight of 486.59 g/mol. Its IUPAC name is 7-(3-ethyl-6-piperazin-1-ylindol-1-yl)sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine;formic acid.

Molecular Properties

Compound Name7-(3-ethyl-6-piperazin-1-ylindol-1-yl)sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine;formic acid
PubChem CID158801869
Molecular FormulaC24H30N4O5S
Molecular Weight486.59 g/mol
Exact Mass486.19
IUPAC Name7-(3-ethyl-6-piperazin-1-ylindol-1-yl)sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine;formic acid
SMILESCCc1cn(S(=O)(=O)c2ccc3c(c2)OCCN3C)c2cc(N3CCNCC3)ccc12.O=CO
InChIInChI=1S/C23H28N4O3S.CH2O2/c1-3-17-16-27(22-14-18(4-6-20(17)22)26-10-8-24-9-11-26)31(28,29)19-5-7-21-23(15-19)30-13-12-25(21)2;2-1-3/h4-7,14-16,24H,3,8-13H2,1-2H3;1H,(H,2,3)
InChIKeyITOWWUYHYIJSFO-UHFFFAOYSA-N
XLogP2.38
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(3-ethyl-6-piperazin-1-ylindol-1-yl)sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine;formic acid?
The IUPAC name of 7-(3-ethyl-6-piperazin-1-ylindol-1-yl)sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine;formic acid (CID 158801869) is 7-(3-ethyl-6-piperazin-1-ylindol-1-yl)sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine;formic acid.
What is the SMILES notation for 7-(3-ethyl-6-piperazin-1-ylindol-1-yl)sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine;formic acid?
The canonical SMILES for 7-(3-ethyl-6-piperazin-1-ylindol-1-yl)sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine;formic acid is CCc1cn(S(=O)(=O)c2ccc3c(c2)OCCN3C)c2cc(N3CCNCC3)ccc12.O=CO.
What is the InChIKey of 7-(3-ethyl-6-piperazin-1-ylindol-1-yl)sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine;formic acid?
The InChIKey is ITOWWUYHYIJSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3S.CH2O2/c1-3-17-16-27(22-14-18(4-6-20(17)22)26-10-8-24-9-11-26)31(28,29)19-5-7-21-23(15-19)30-13-12-25(21)2;2-1-3/h4-7,14-16,24H,3,8-13H2,1-2H3;1H,(H,2,3).
What are the key properties of 7-(3-ethyl-6-piperazin-1-ylindol-1-yl)sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine;formic acid?
7-(3-ethyl-6-piperazin-1-ylindol-1-yl)sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine;formic acid has a molecular weight of 486.59 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-ethyl-6-piperazin-1-ylindol-1-yl)sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine;formic acid is sourced from PubChem (CID 158801869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).