methyl 2-[1-(cyclopropylmethyl)indol-2-yl]-9-methylsulfonyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate

C24H24N4O4S — CID 138503233

IUPACmethyl 2-[1-(cyclopropylmethyl)indol-2-yl]-9-methylsulfonyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate
SMILESCOC(=O)c1cc2c3c(c1)nc(-c1cc4ccccc4n1CC1CC1)n3CCN2S(C)(=O)=O
InChIInChI=1S/C24H24N4O4S/c1-32-24(29)17-11-18-22-20(13-17)28(33(2,30)31)10-9-26(22)23(25-18)21-12-16-5-3-4-6-19(16)27(21)14-15-7-8-15/h3-6,11-13,15H,7-10,14H2,1-2H3
InChIKeyYTNOZLXUKPRAIR-UHFFFAOYSA-N
MW464.55 g/mol
LogP3.63
Rot. Bonds5

About methyl 2-[1-(cyclopropylmethyl)indol-2-yl]-9-methylsulfonyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate

methyl 2-[1-(cyclopropylmethyl)indol-2-yl]-9-methylsulfonyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate (PubChem CID 138503233) has the molecular formula C24H24N4O4S and a molecular weight of 464.55 g/mol. Its IUPAC name is methyl 2-[1-(cyclopropylmethyl)indol-2-yl]-9-methylsulfonyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[1-(cyclopropylmethyl)indol-2-yl]-9-methylsulfonyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate
PubChem CID138503233
Molecular FormulaC24H24N4O4S
Molecular Weight464.55 g/mol
Exact Mass464.15
IUPAC Namemethyl 2-[1-(cyclopropylmethyl)indol-2-yl]-9-methylsulfonyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate
SMILESCOC(=O)c1cc2c3c(c1)nc(-c1cc4ccccc4n1CC1CC1)n3CCN2S(C)(=O)=O
InChIInChI=1S/C24H24N4O4S/c1-32-24(29)17-11-18-22-20(13-17)28(33(2,30)31)10-9-26(22)23(25-18)21-12-16-5-3-4-6-19(16)27(21)14-15-7-8-15/h3-6,11-13,15H,7-10,14H2,1-2H3
InChIKeyYTNOZLXUKPRAIR-UHFFFAOYSA-N
XLogP3.63
TPSA86.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[1-(cyclopropylmethyl)indol-2-yl]-9-methylsulfonyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(cyclopropylmethyl)indol-2-yl]-9-methylsulfonyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate?
The IUPAC name of methyl 2-[1-(cyclopropylmethyl)indol-2-yl]-9-methylsulfonyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate (CID 138503233) is methyl 2-[1-(cyclopropylmethyl)indol-2-yl]-9-methylsulfonyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate.
What is the SMILES notation for methyl 2-[1-(cyclopropylmethyl)indol-2-yl]-9-methylsulfonyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate?
The canonical SMILES for methyl 2-[1-(cyclopropylmethyl)indol-2-yl]-9-methylsulfonyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate is COC(=O)c1cc2c3c(c1)nc(-c1cc4ccccc4n1CC1CC1)n3CCN2S(C)(=O)=O.
What is the InChIKey of methyl 2-[1-(cyclopropylmethyl)indol-2-yl]-9-methylsulfonyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate?
The InChIKey is YTNOZLXUKPRAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4S/c1-32-24(29)17-11-18-22-20(13-17)28(33(2,30)31)10-9-26(22)23(25-18)21-12-16-5-3-4-6-19(16)27(21)14-15-7-8-15/h3-6,11-13,15H,7-10,14H2,1-2H3.
What are the key properties of methyl 2-[1-(cyclopropylmethyl)indol-2-yl]-9-methylsulfonyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate?
methyl 2-[1-(cyclopropylmethyl)indol-2-yl]-9-methylsulfonyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate has a molecular weight of 464.55 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(cyclopropylmethyl)indol-2-yl]-9-methylsulfonyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate is sourced from PubChem (CID 138503233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).