methyl 2-[[10-carbamoyl-5-[(4-phenoxyphenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetate

C30H30N2O5 — CID 91029478

About methyl 2-[[10-carbamoyl-5-[(4-phenoxyphenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetate

methyl 2-[[10-carbamoyl-5-[(4-phenoxyphenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetate (PubChem CID 91029478) has the molecular formula C30H30N2O5 and a molecular weight of 498.58 g/mol. Its IUPAC name is methyl 2-[[10-carbamoyl-5-[(4-phenoxyphenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[[10-carbamoyl-5-[(4-phenoxyphenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetate
• PubChem CID: 91029478
• Molecular Formula: C30H30N2O5
• Molecular Weight: 498.58 g/mol
• Exact Mass: 498.22
• IUPAC Name: methyl 2-[[10-carbamoyl-5-[(4-phenoxyphenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetate
• SMILES: COC(=O)COc1cccc2c1c1c(n2Cc2ccc(Oc3ccccc3)cc2)CCCCC1C(N)=O
• InChI: InChI=1S/C30H30N2O5/c1-35-27(33)19-36-26-13-7-12-25-29(26)28-23(30(31)34)10-5-6-11-24(28)32(25)18-20-14-16-22(17-15-20)37-21-8-3-2-4-9-21/h2-4,7-9,12-17,23H,5-6,10-11,18-19H2,1H3,(H2,31,34)
• InChIKey: XNCNJQADEWSUPE-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.58
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[10-carbamoyl-5-[(4-phenoxyphenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetate?

The IUPAC name of methyl 2-[[10-carbamoyl-5-[(4-phenoxyphenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetate (CID 91029478) is methyl 2-[[10-carbamoyl-5-[(4-phenoxyphenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetate.

What is the SMILES notation for methyl 2-[[10-carbamoyl-5-[(4-phenoxyphenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetate?

The canonical SMILES for methyl 2-[[10-carbamoyl-5-[(4-phenoxyphenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetate is COC(=O)COc1cccc2c1c1c(n2Cc2ccc(Oc3ccccc3)cc2)CCCCC1C(N)=O.

What is the InChIKey of methyl 2-[[10-carbamoyl-5-[(4-phenoxyphenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetate?

The InChIKey is XNCNJQADEWSUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O5/c1-35-27(33)19-36-26-13-7-12-25-29(26)28-23(30(31)34)10-5-6-11-24(28)32(25)18-20-14-16-22(17-15-20)37-21-8-3-2-4-9-21/h2-4,7-9,12-17,23H,5-6,10-11,18-19H2,1H3,(H2,31,34).

What are the key properties of methyl 2-[[10-carbamoyl-5-[(4-phenoxyphenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetate?

methyl 2-[[10-carbamoyl-5-[(4-phenoxyphenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetate has a molecular weight of 498.58 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[10-carbamoyl-5-[(4-phenoxyphenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetate is sourced from PubChem (CID 91029478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).