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

C47H46N8O4 — CID 158037160

About methyl 2-[1-(cyclopropylmethyl)indol-2-yl]-9-methyl-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]-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-methyl-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]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate (PubChem CID 158037160) has the molecular formula C47H46N8O4 and a molecular weight of 786.94 g/mol. Its IUPAC name is methyl 2-[1-(cyclopropylmethyl)indol-2-yl]-9-methyl-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]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[1-(cyclopropylmethyl)indol-2-yl]-9-methyl-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]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate
• PubChem CID: 158037160
• Molecular Formula: C47H46N8O4
• Molecular Weight: 786.94 g/mol
• Exact Mass: 786.36
• IUPAC Name: methyl 2-[1-(cyclopropylmethyl)indol-2-yl]-9-methyl-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]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate
• SMILES: COC(=O)c1cc2c3c(c1)nc(-c1cc4ccccc4n1CC1CC1)n3CCN2.COC(=O)c1cc2c3c(c1)nc(-c1cc4ccccc4n1CC1CC1)n3CCN2C
• InChI: InChI=1S/C24H24N4O2.C23H22N4O2/c1-26-9-10-27-22-18(11-17(13-20(22)26)24(29)30-2)25-23(27)21-12-16-5-3-4-6-19(16)28(21)14-15-7-8-15;1-29-23(28)16-10-17-21-18(11-16)25-22(26(21)9-8-24-17)20-12-15-4-2-3-5-19(15)27(20)13-14-6-7-14/h3-6,11-13,15H,7-10,14H2,1-2H3;2-5,10-12,14,24H,6-9,13H2,1H3
• InChIKey: FHWWYOKSGDAAGD-UHFFFAOYSA-N
• XLogP: 8.58
• TPSA: 113.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	786.94
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(cyclopropylmethyl)indol-2-yl]-9-methyl-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]-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-methyl-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]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate (CID 158037160) is methyl 2-[1-(cyclopropylmethyl)indol-2-yl]-9-methyl-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]-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-methyl-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]-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-methyl-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]-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)n3CCN2.COC(=O)c1cc2c3c(c1)nc(-c1cc4ccccc4n1CC1CC1)n3CCN2C.

What is the InChIKey of methyl 2-[1-(cyclopropylmethyl)indol-2-yl]-9-methyl-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]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate?

The InChIKey is FHWWYOKSGDAAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2.C23H22N4O2/c1-26-9-10-27-22-18(11-17(13-20(22)26)24(29)30-2)25-23(27)21-12-16-5-3-4-6-19(16)28(21)14-15-7-8-15;1-29-23(28)16-10-17-21-18(11-16)25-22(26(21)9-8-24-17)20-12-15-4-2-3-5-19(15)27(20)13-14-6-7-14/h3-6,11-13,15H,7-10,14H2,1-2H3;2-5,10-12,14,24H,6-9,13H2,1H3.

What are the key properties of methyl 2-[1-(cyclopropylmethyl)indol-2-yl]-9-methyl-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]-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-methyl-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]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate has a molecular weight of 786.94 g/mol, XLogP of 8.58, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[1-(cyclopropylmethyl)indol-2-yl]-9-methyl-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]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate is sourced from PubChem (CID 158037160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).