2-[(2S)-pyrrolidin-2-yl]-5-[7-[2-[(2S)-pyrrolidin-2-yl]-3H-indol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]-3H-indole

C38H42N4 — CID 158616419

About 2-[(2S)-pyrrolidin-2-yl]-5-[7-[2-[(2S)-pyrrolidin-2-yl]-3H-indol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]-3H-indole

2-[(2S)-pyrrolidin-2-yl]-5-[7-[2-[(2S)-pyrrolidin-2-yl]-3H-indol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]-3H-indole (PubChem CID 158616419) has the molecular formula C38H42N4 and a molecular weight of 554.78 g/mol. Its IUPAC name is 2-[(2S)-pyrrolidin-2-yl]-5-[7-[2-[(2S)-pyrrolidin-2-yl]-3H-indol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]-3H-indole.

Molecular Properties

• Compound Name: 2-[(2S)-pyrrolidin-2-yl]-5-[7-[2-[(2S)-pyrrolidin-2-yl]-3H-indol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]-3H-indole
• PubChem CID: 158616419
• Molecular Formula: C38H42N4
• Molecular Weight: 554.78 g/mol
• Exact Mass: 554.34
• IUPAC Name: 2-[(2S)-pyrrolidin-2-yl]-5-[7-[2-[(2S)-pyrrolidin-2-yl]-3H-indol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]-3H-indole
• SMILES: c1cc2c(cc1-c1ccc(-c3ccc4c(c3)CC([C@@H]3CCCN3)=N4)c3c1CC1(CCCCC1)C3)CC([C@@H]1CCCN1)=N2
• InChI: InChI=1S/C38H42N4/c1-2-14-38(15-3-1)22-30-28(24-8-12-32-26(18-24)20-36(41-32)34-6-4-16-39-34)10-11-29(31(30)23-38)25-9-13-33-27(19-25)21-37(42-33)35-7-5-17-40-35/h8-13,18-19,34-35,39-40H,1-7,14-17,20-23H2/t34-,35-/m0/s1
• InChIKey: CWVDCXLYPPUPOI-PXLJZGITSA-N
• XLogP: 7.83
• TPSA: 48.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.78
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-pyrrolidin-2-yl]-5-[7-[2-[(2S)-pyrrolidin-2-yl]-3H-indol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]-3H-indole?

The IUPAC name of 2-[(2S)-pyrrolidin-2-yl]-5-[7-[2-[(2S)-pyrrolidin-2-yl]-3H-indol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]-3H-indole (CID 158616419) is 2-[(2S)-pyrrolidin-2-yl]-5-[7-[2-[(2S)-pyrrolidin-2-yl]-3H-indol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]-3H-indole.

What is the SMILES notation for 2-[(2S)-pyrrolidin-2-yl]-5-[7-[2-[(2S)-pyrrolidin-2-yl]-3H-indol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]-3H-indole?

The canonical SMILES for 2-[(2S)-pyrrolidin-2-yl]-5-[7-[2-[(2S)-pyrrolidin-2-yl]-3H-indol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]-3H-indole is c1cc2c(cc1-c1ccc(-c3ccc4c(c3)CC([C@@H]3CCCN3)=N4)c3c1CC1(CCCCC1)C3)CC([C@@H]1CCCN1)=N2.

What is the InChIKey of 2-[(2S)-pyrrolidin-2-yl]-5-[7-[2-[(2S)-pyrrolidin-2-yl]-3H-indol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]-3H-indole?

The InChIKey is CWVDCXLYPPUPOI-PXLJZGITSA-N. The full InChI is InChI=1S/C38H42N4/c1-2-14-38(15-3-1)22-30-28(24-8-12-32-26(18-24)20-36(41-32)34-6-4-16-39-34)10-11-29(31(30)23-38)25-9-13-33-27(19-25)21-37(42-33)35-7-5-17-40-35/h8-13,18-19,34-35,39-40H,1-7,14-17,20-23H2/t34-,35-/m0/s1.

What are the key properties of 2-[(2S)-pyrrolidin-2-yl]-5-[7-[2-[(2S)-pyrrolidin-2-yl]-3H-indol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]-3H-indole?

2-[(2S)-pyrrolidin-2-yl]-5-[7-[2-[(2S)-pyrrolidin-2-yl]-3H-indol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]-3H-indole has a molecular weight of 554.78 g/mol, XLogP of 7.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-pyrrolidin-2-yl]-5-[7-[2-[(2S)-pyrrolidin-2-yl]-3H-indol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]-3H-indole is sourced from PubChem (CID 158616419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).