7-[3,5-bis(1-methylpiperidin-4-yl)indol-1-yl]sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine

C29H38N4O3S — CID 59259487

IUPAC7-[3,5-bis(1-methylpiperidin-4-yl)indol-1-yl]sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine
SMILESCN1CCC(c2ccc3c(c2)c(C2CCN(C)CC2)cn3S(=O)(=O)c2ccc3c(c2)OCCN3C)CC1
InChIInChI=1S/C29H38N4O3S/c1-30-12-8-21(9-13-30)23-4-6-27-25(18-23)26(22-10-14-31(2)15-11-22)20-33(27)37(34,35)24-5-7-28-29(19-24)36-17-16-32(28)3/h4-7,18-22H,8-17H2,1-3H3
InChIKeyVCNKLAAQUQMRQF-UHFFFAOYSA-N
MW522.72 g/mol
LogP4.33
Rot. Bonds4

About 7-[3,5-bis(1-methylpiperidin-4-yl)indol-1-yl]sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine

7-[3,5-bis(1-methylpiperidin-4-yl)indol-1-yl]sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine (PubChem CID 59259487) has the molecular formula C29H38N4O3S and a molecular weight of 522.72 g/mol. Its IUPAC name is 7-[3,5-bis(1-methylpiperidin-4-yl)indol-1-yl]sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name7-[3,5-bis(1-methylpiperidin-4-yl)indol-1-yl]sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine
PubChem CID59259487
Molecular FormulaC29H38N4O3S
Molecular Weight522.72 g/mol
Exact Mass522.27
IUPAC Name7-[3,5-bis(1-methylpiperidin-4-yl)indol-1-yl]sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine
SMILESCN1CCC(c2ccc3c(c2)c(C2CCN(C)CC2)cn3S(=O)(=O)c2ccc3c(c2)OCCN3C)CC1
InChIInChI=1S/C29H38N4O3S/c1-30-12-8-21(9-13-30)23-4-6-27-25(18-23)26(22-10-14-31(2)15-11-22)20-33(27)37(34,35)24-5-7-28-29(19-24)36-17-16-32(28)3/h4-7,18-22H,8-17H2,1-3H3
InChIKeyVCNKLAAQUQMRQF-UHFFFAOYSA-N
XLogP4.33
TPSA58.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.72
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[3,5-bis(1-methylpiperidin-4-yl)indol-1-yl]sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 7-[3,5-bis(1-methylpiperidin-4-yl)indol-1-yl]sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine (CID 59259487) is 7-[3,5-bis(1-methylpiperidin-4-yl)indol-1-yl]sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 7-[3,5-bis(1-methylpiperidin-4-yl)indol-1-yl]sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 7-[3,5-bis(1-methylpiperidin-4-yl)indol-1-yl]sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine is CN1CCC(c2ccc3c(c2)c(C2CCN(C)CC2)cn3S(=O)(=O)c2ccc3c(c2)OCCN3C)CC1.
What is the InChIKey of 7-[3,5-bis(1-methylpiperidin-4-yl)indol-1-yl]sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine?
The InChIKey is VCNKLAAQUQMRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O3S/c1-30-12-8-21(9-13-30)23-4-6-27-25(18-23)26(22-10-14-31(2)15-11-22)20-33(27)37(34,35)24-5-7-28-29(19-24)36-17-16-32(28)3/h4-7,18-22H,8-17H2,1-3H3.
What are the key properties of 7-[3,5-bis(1-methylpiperidin-4-yl)indol-1-yl]sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine?
7-[3,5-bis(1-methylpiperidin-4-yl)indol-1-yl]sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 522.72 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3,5-bis(1-methylpiperidin-4-yl)indol-1-yl]sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 59259487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).