methyl (3S)-4-methyl-3-[(2S)-2-[4-[4-(7-methylspiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate

C37H46N2O3 — CID 158271413

About methyl (3S)-4-methyl-3-[(2S)-2-[4-[4-(7-methylspiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate

methyl (3S)-4-methyl-3-[(2S)-2-[4-[4-(7-methylspiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate (PubChem CID 158271413) has the molecular formula C37H46N2O3 and a molecular weight of 566.79 g/mol. Its IUPAC name is methyl (3S)-4-methyl-3-[(2S)-2-[4-[4-(7-methylspiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate.

Molecular Properties

• Compound Name: methyl (3S)-4-methyl-3-[(2S)-2-[4-[4-(7-methylspiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate
• PubChem CID: 158271413
• Molecular Formula: C37H46N2O3
• Molecular Weight: 566.79 g/mol
• Exact Mass: 566.35
• IUPAC Name: methyl (3S)-4-methyl-3-[(2S)-2-[4-[4-(7-methylspiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate
• SMILES: COC(=O)C[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C)c4c3CC3(CCCCC3)C4)cc2)C1)C(C)C
• InChI: InChI=1S/C37H46N2O3/c1-24(2)30(20-35(40)42-4)36(41)39-18-8-9-34(39)33-19-28(23-38-33)26-11-13-27(14-12-26)29-15-10-25(3)31-21-37(22-32(29)31)16-6-5-7-17-37/h10-15,23-24,30,34H,5-9,16-22H2,1-4H3/t30-,34-/m0/s1
• InChIKey: DXJRFKWLFTVTSC-NHZFLZHXSA-N
• XLogP: 7.72
• TPSA: 58.97 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.79
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-4-methyl-3-[(2S)-2-[4-[4-(7-methylspiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate?

The IUPAC name of methyl (3S)-4-methyl-3-[(2S)-2-[4-[4-(7-methylspiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate (CID 158271413) is methyl (3S)-4-methyl-3-[(2S)-2-[4-[4-(7-methylspiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate.

What is the SMILES notation for methyl (3S)-4-methyl-3-[(2S)-2-[4-[4-(7-methylspiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate?

The canonical SMILES for methyl (3S)-4-methyl-3-[(2S)-2-[4-[4-(7-methylspiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate is COC(=O)C[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C)c4c3CC3(CCCCC3)C4)cc2)C1)C(C)C.

What is the InChIKey of methyl (3S)-4-methyl-3-[(2S)-2-[4-[4-(7-methylspiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate?

The InChIKey is DXJRFKWLFTVTSC-NHZFLZHXSA-N. The full InChI is InChI=1S/C37H46N2O3/c1-24(2)30(20-35(40)42-4)36(41)39-18-8-9-34(39)33-19-28(23-38-33)26-11-13-27(14-12-26)29-15-10-25(3)31-21-37(22-32(29)31)16-6-5-7-17-37/h10-15,23-24,30,34H,5-9,16-22H2,1-4H3/t30-,34-/m0/s1.

What are the key properties of methyl (3S)-4-methyl-3-[(2S)-2-[4-[4-(7-methylspiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate?

methyl (3S)-4-methyl-3-[(2S)-2-[4-[4-(7-methylspiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate has a molecular weight of 566.79 g/mol, XLogP of 7.72, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-4-methyl-3-[(2S)-2-[4-[4-(7-methylspiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate is sourced from PubChem (CID 158271413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).