methyl 3-[[1-(2-hydroxyethyl)-3-(naphthalen-1-ylmethylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methyl]-1H-indole-7-carboxylate

C31H31N5O4 — CID 118933253

About methyl 3-[[1-(2-hydroxyethyl)-3-(naphthalen-1-ylmethylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methyl]-1H-indole-7-carboxylate

methyl 3-[[1-(2-hydroxyethyl)-3-(naphthalen-1-ylmethylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methyl]-1H-indole-7-carboxylate (PubChem CID 118933253) has the molecular formula C31H31N5O4 and a molecular weight of 537.62 g/mol. Its IUPAC name is methyl 3-[[1-(2-hydroxyethyl)-3-(naphthalen-1-ylmethylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methyl]-1H-indole-7-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[[1-(2-hydroxyethyl)-3-(naphthalen-1-ylmethylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methyl]-1H-indole-7-carboxylate
• PubChem CID: 118933253
• Molecular Formula: C31H31N5O4
• Molecular Weight: 537.62 g/mol
• Exact Mass: 537.24
• IUPAC Name: methyl 3-[[1-(2-hydroxyethyl)-3-(naphthalen-1-ylmethylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methyl]-1H-indole-7-carboxylate
• SMILES: COC(=O)c1cccc2c(CN3CCc4c(c(C(=O)NCc5cccc6ccccc56)nn4CCO)C3)c[nH]c12
• InChI: InChI=1S/C31H31N5O4/c1-40-31(39)25-11-5-10-24-22(17-32-28(24)25)18-35-13-12-27-26(19-35)29(34-36(27)14-15-37)30(38)33-16-21-8-4-7-20-6-2-3-9-23(20)21/h2-11,17,32,37H,12-16,18-19H2,1H3,(H,33,38)
• InChIKey: KCXMHSIMFSDOHT-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 112.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.62
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-(2-hydroxyethyl)-3-(naphthalen-1-ylmethylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methyl]-1H-indole-7-carboxylate?

The IUPAC name of methyl 3-[[1-(2-hydroxyethyl)-3-(naphthalen-1-ylmethylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methyl]-1H-indole-7-carboxylate (CID 118933253) is methyl 3-[[1-(2-hydroxyethyl)-3-(naphthalen-1-ylmethylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methyl]-1H-indole-7-carboxylate.

What is the SMILES notation for methyl 3-[[1-(2-hydroxyethyl)-3-(naphthalen-1-ylmethylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methyl]-1H-indole-7-carboxylate?

The canonical SMILES for methyl 3-[[1-(2-hydroxyethyl)-3-(naphthalen-1-ylmethylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methyl]-1H-indole-7-carboxylate is COC(=O)c1cccc2c(CN3CCc4c(c(C(=O)NCc5cccc6ccccc56)nn4CCO)C3)c[nH]c12.

What is the InChIKey of methyl 3-[[1-(2-hydroxyethyl)-3-(naphthalen-1-ylmethylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methyl]-1H-indole-7-carboxylate?

The InChIKey is KCXMHSIMFSDOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O4/c1-40-31(39)25-11-5-10-24-22(17-32-28(24)25)18-35-13-12-27-26(19-35)29(34-36(27)14-15-37)30(38)33-16-21-8-4-7-20-6-2-3-9-23(20)21/h2-11,17,32,37H,12-16,18-19H2,1H3,(H,33,38).

What are the key properties of methyl 3-[[1-(2-hydroxyethyl)-3-(naphthalen-1-ylmethylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methyl]-1H-indole-7-carboxylate?

methyl 3-[[1-(2-hydroxyethyl)-3-(naphthalen-1-ylmethylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methyl]-1H-indole-7-carboxylate has a molecular weight of 537.62 g/mol, XLogP of 3.78, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[1-(2-hydroxyethyl)-3-(naphthalen-1-ylmethylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methyl]-1H-indole-7-carboxylate is sourced from PubChem (CID 118933253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).