2-[5-methoxy-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indol-1-yl]acetic acid

C27H23N5O5S — CID 58381978

IUPAC2-[5-methoxy-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indol-1-yl]acetic acid
SMILESCOc1ccc2c(c1)c(-c1cc3c4c(cnc3n1S(=O)(=O)c1ccc(C)cc1)cnn4C)cn2CC(=O)O
InChIInChI=1S/C27H23N5O5S/c1-16-4-7-19(8-5-16)38(35,36)32-24(11-21-26-17(12-28-27(21)32)13-29-30(26)2)22-14-31(15-25(33)34)23-9-6-18(37-3)10-20(22)23/h4-14H,15H2,1-3H3,(H,33,34)
InChIKeyJIRSZGILPQINJX-UHFFFAOYSA-N
MW529.58 g/mol
LogP4.18
Rot. Bonds6

About 2-[5-methoxy-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indol-1-yl]acetic acid

2-[5-methoxy-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indol-1-yl]acetic acid (PubChem CID 58381978) has the molecular formula C27H23N5O5S and a molecular weight of 529.58 g/mol. Its IUPAC name is 2-[5-methoxy-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-methoxy-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indol-1-yl]acetic acid
PubChem CID58381978
Molecular FormulaC27H23N5O5S
Molecular Weight529.58 g/mol
Exact Mass529.14
IUPAC Name2-[5-methoxy-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indol-1-yl]acetic acid
SMILESCOc1ccc2c(c1)c(-c1cc3c4c(cnc3n1S(=O)(=O)c1ccc(C)cc1)cnn4C)cn2CC(=O)O
InChIInChI=1S/C27H23N5O5S/c1-16-4-7-19(8-5-16)38(35,36)32-24(11-21-26-17(12-28-27(21)32)13-29-30(26)2)22-14-31(15-25(33)34)23-9-6-18(37-3)10-20(22)23/h4-14H,15H2,1-3H3,(H,33,34)
InChIKeyJIRSZGILPQINJX-UHFFFAOYSA-N
XLogP4.18
TPSA121.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.58
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[5-methoxy-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indol-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methoxy-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indol-1-yl]acetic acid?
The IUPAC name of 2-[5-methoxy-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indol-1-yl]acetic acid (CID 58381978) is 2-[5-methoxy-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-methoxy-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[5-methoxy-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indol-1-yl]acetic acid is COc1ccc2c(c1)c(-c1cc3c4c(cnc3n1S(=O)(=O)c1ccc(C)cc1)cnn4C)cn2CC(=O)O.
What is the InChIKey of 2-[5-methoxy-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indol-1-yl]acetic acid?
The InChIKey is JIRSZGILPQINJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O5S/c1-16-4-7-19(8-5-16)38(35,36)32-24(11-21-26-17(12-28-27(21)32)13-29-30(26)2)22-14-31(15-25(33)34)23-9-6-18(37-3)10-20(22)23/h4-14H,15H2,1-3H3,(H,33,34).
What are the key properties of 2-[5-methoxy-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indol-1-yl]acetic acid?
2-[5-methoxy-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indol-1-yl]acetic acid has a molecular weight of 529.58 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methoxy-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indol-1-yl]acetic acid is sourced from PubChem (CID 58381978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).