methyl (3S)-3-[(2S)-2-[4-[4-(3,3-difluoro-7-methylspiro[1H-indene-2,1'-cyclopentane]-4-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate

C36H42F2N2O3 — CID 158592159

About methyl (3S)-3-[(2S)-2-[4-[4-(3,3-difluoro-7-methylspiro[1H-indene-2,1'-cyclopentane]-4-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate

methyl (3S)-3-[(2S)-2-[4-[4-(3,3-difluoro-7-methylspiro[1H-indene-2,1'-cyclopentane]-4-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate (PubChem CID 158592159) has the molecular formula C36H42F2N2O3 and a molecular weight of 588.74 g/mol. Its IUPAC name is methyl (3S)-3-[(2S)-2-[4-[4-(3,3-difluoro-7-methylspiro[1H-indene-2,1'-cyclopentane]-4-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-[(2S)-2-[4-[4-(3,3-difluoro-7-methylspiro[1H-indene-2,1'-cyclopentane]-4-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
• PubChem CID: 158592159
• Molecular Formula: C36H42F2N2O3
• Molecular Weight: 588.74 g/mol
• Exact Mass: 588.32
• IUPAC Name: methyl (3S)-3-[(2S)-2-[4-[4-(3,3-difluoro-7-methylspiro[1H-indene-2,1'-cyclopentane]-4-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
• SMILES: COC(=O)C[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C)c4c3C(F)(F)C3(CCCC3)C4)cc2)C1)C(C)C
• InChI: InChI=1S/C36H42F2N2O3/c1-22(2)28(19-32(41)43-4)34(42)40-17-7-8-31(40)30-18-26(21-39-30)24-10-12-25(13-11-24)27-14-9-23(3)29-20-35(15-5-6-16-35)36(37,38)33(27)29/h9-14,21-22,28,31H,5-8,15-20H2,1-4H3/t28-,31-/m0/s1
• InChIKey: YSHKWDJWFMLNQD-IZEXYCQBSA-N
• XLogP: 7.88
• TPSA: 58.97 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.74
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of methyl (3S)-3-[(2S)-2-[4-[4-(3,3-difluoro-7-methylspiro[1H-indene-2,1'-cyclopentane]-4-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate (CID 158592159) is methyl (3S)-3-[(2S)-2-[4-[4-(3,3-difluoro-7-methylspiro[1H-indene-2,1'-cyclopentane]-4-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate.

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

The canonical SMILES for methyl (3S)-3-[(2S)-2-[4-[4-(3,3-difluoro-7-methylspiro[1H-indene-2,1'-cyclopentane]-4-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate is COC(=O)C[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C)c4c3C(F)(F)C3(CCCC3)C4)cc2)C1)C(C)C.

What is the InChIKey of methyl (3S)-3-[(2S)-2-[4-[4-(3,3-difluoro-7-methylspiro[1H-indene-2,1'-cyclopentane]-4-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The InChIKey is YSHKWDJWFMLNQD-IZEXYCQBSA-N. The full InChI is InChI=1S/C36H42F2N2O3/c1-22(2)28(19-32(41)43-4)34(42)40-17-7-8-31(40)30-18-26(21-39-30)24-10-12-25(13-11-24)27-14-9-23(3)29-20-35(15-5-6-16-35)36(37,38)33(27)29/h9-14,21-22,28,31H,5-8,15-20H2,1-4H3/t28-,31-/m0/s1.

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

methyl (3S)-3-[(2S)-2-[4-[4-(3,3-difluoro-7-methylspiro[1H-indene-2,1'-cyclopentane]-4-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate has a molecular weight of 588.74 g/mol, XLogP of 7.88, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[(2S)-2-[4-[4-(3,3-difluoro-7-methylspiro[1H-indene-2,1'-cyclopentane]-4-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate is sourced from PubChem (CID 158592159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).