ethyl 3-[4-[2-(3,4-dimethoxyphenyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]pyrrolidine-1-carboxylate

C29H37N3O4 — CID 134230876

About ethyl 3-[4-[2-(3,4-dimethoxyphenyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]pyrrolidine-1-carboxylate

ethyl 3-[4-[2-(3,4-dimethoxyphenyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]pyrrolidine-1-carboxylate (PubChem CID 134230876) has the molecular formula C29H37N3O4 and a molecular weight of 491.63 g/mol. Its IUPAC name is ethyl 3-[4-[2-(3,4-dimethoxyphenyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[4-[2-(3,4-dimethoxyphenyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]pyrrolidine-1-carboxylate
• PubChem CID: 134230876
• Molecular Formula: C29H37N3O4
• Molecular Weight: 491.63 g/mol
• Exact Mass: 491.28
• IUPAC Name: ethyl 3-[4-[2-(3,4-dimethoxyphenyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]pyrrolidine-1-carboxylate
• SMILES: CCOC(=O)N1CCC(N2CCC(c3ccc4[nH]c(-c5ccc(OC)c(OC)c5)c(C)c4c3)CC2)C1
• InChI: InChI=1S/C29H37N3O4/c1-5-36-29(33)32-15-12-23(18-32)31-13-10-20(11-14-31)21-6-8-25-24(16-21)19(2)28(30-25)22-7-9-26(34-3)27(17-22)35-4/h6-9,16-17,20,23,30H,5,10-15,18H2,1-4H3
• InChIKey: WXBRQJNKMQNTCJ-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 67.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.63
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[2-(3,4-dimethoxyphenyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]pyrrolidine-1-carboxylate?

The IUPAC name of ethyl 3-[4-[2-(3,4-dimethoxyphenyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]pyrrolidine-1-carboxylate (CID 134230876) is ethyl 3-[4-[2-(3,4-dimethoxyphenyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for ethyl 3-[4-[2-(3,4-dimethoxyphenyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for ethyl 3-[4-[2-(3,4-dimethoxyphenyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]pyrrolidine-1-carboxylate is CCOC(=O)N1CCC(N2CCC(c3ccc4[nH]c(-c5ccc(OC)c(OC)c5)c(C)c4c3)CC2)C1.

What is the InChIKey of ethyl 3-[4-[2-(3,4-dimethoxyphenyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]pyrrolidine-1-carboxylate?

The InChIKey is WXBRQJNKMQNTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O4/c1-5-36-29(33)32-15-12-23(18-32)31-13-10-20(11-14-31)21-6-8-25-24(16-21)19(2)28(30-25)22-7-9-26(34-3)27(17-22)35-4/h6-9,16-17,20,23,30H,5,10-15,18H2,1-4H3.

What are the key properties of ethyl 3-[4-[2-(3,4-dimethoxyphenyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]pyrrolidine-1-carboxylate?

ethyl 3-[4-[2-(3,4-dimethoxyphenyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 491.63 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[4-[2-(3,4-dimethoxyphenyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 134230876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).