3-[5-methoxy-1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]indol-3-yl]propanoic acid

C21H22N2O6S — CID 58837727

IUPAC3-[5-methoxy-1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]indol-3-yl]propanoic acid
SMILESCOc1ccc2c(c1)c(CCC(=O)O)cn2S(=O)(=O)c1ccc2c(c1)OCCN2C
InChIInChI=1S/C21H22N2O6S/c1-22-9-10-29-20-12-16(5-7-19(20)22)30(26,27)23-13-14(3-8-21(24)25)17-11-15(28-2)4-6-18(17)23/h4-7,11-13H,3,8-10H2,1-2H3,(H,24,25)
InChIKeyYWQRRSAXZNFQEW-UHFFFAOYSA-N
MW430.48 g/mol
LogP2.73
Rot. Bonds6

About 3-[5-methoxy-1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]indol-3-yl]propanoic acid

3-[5-methoxy-1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]indol-3-yl]propanoic acid (PubChem CID 58837727) has the molecular formula C21H22N2O6S and a molecular weight of 430.48 g/mol. Its IUPAC name is 3-[5-methoxy-1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]indol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-methoxy-1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]indol-3-yl]propanoic acid
PubChem CID58837727
Molecular FormulaC21H22N2O6S
Molecular Weight430.48 g/mol
Exact Mass430.12
IUPAC Name3-[5-methoxy-1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]indol-3-yl]propanoic acid
SMILESCOc1ccc2c(c1)c(CCC(=O)O)cn2S(=O)(=O)c1ccc2c(c1)OCCN2C
InChIInChI=1S/C21H22N2O6S/c1-22-9-10-29-20-12-16(5-7-19(20)22)30(26,27)23-13-14(3-8-21(24)25)17-11-15(28-2)4-6-18(17)23/h4-7,11-13H,3,8-10H2,1-2H3,(H,24,25)
InChIKeyYWQRRSAXZNFQEW-UHFFFAOYSA-N
XLogP2.73
TPSA98.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-methoxy-1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]indol-3-yl]propanoic acid?
The IUPAC name of 3-[5-methoxy-1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]indol-3-yl]propanoic acid (CID 58837727) is 3-[5-methoxy-1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]indol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-methoxy-1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]indol-3-yl]propanoic acid?
The canonical SMILES for 3-[5-methoxy-1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]indol-3-yl]propanoic acid is COc1ccc2c(c1)c(CCC(=O)O)cn2S(=O)(=O)c1ccc2c(c1)OCCN2C.
What is the InChIKey of 3-[5-methoxy-1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]indol-3-yl]propanoic acid?
The InChIKey is YWQRRSAXZNFQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6S/c1-22-9-10-29-20-12-16(5-7-19(20)22)30(26,27)23-13-14(3-8-21(24)25)17-11-15(28-2)4-6-18(17)23/h4-7,11-13H,3,8-10H2,1-2H3,(H,24,25).
What are the key properties of 3-[5-methoxy-1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]indol-3-yl]propanoic acid?
3-[5-methoxy-1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]indol-3-yl]propanoic acid has a molecular weight of 430.48 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methoxy-1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]indol-3-yl]propanoic acid is sourced from PubChem (CID 58837727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).