tert-butyl (4S,5S)-3,3-dicyano-1'-[(4-methoxyphenyl)methyl]-5-naphthalen-2-yl-2'-oxospiro[cyclopentene-4,3'-indole]-1-carboxylate

C37H31N3O4 — CID 135004538

About tert-butyl (4S,5S)-3,3-dicyano-1'-[(4-methoxyphenyl)methyl]-5-naphthalen-2-yl-2'-oxospiro[cyclopentene-4,3'-indole]-1-carboxylate

tert-butyl (4S,5S)-3,3-dicyano-1'-[(4-methoxyphenyl)methyl]-5-naphthalen-2-yl-2'-oxospiro[cyclopentene-4,3'-indole]-1-carboxylate (PubChem CID 135004538) has the molecular formula C37H31N3O4 and a molecular weight of 581.67 g/mol. Its IUPAC name is tert-butyl (4S,5S)-3,3-dicyano-1'-[(4-methoxyphenyl)methyl]-5-naphthalen-2-yl-2'-oxospiro[cyclopentene-4,3'-indole]-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4S,5S)-3,3-dicyano-1'-[(4-methoxyphenyl)methyl]-5-naphthalen-2-yl-2'-oxospiro[cyclopentene-4,3'-indole]-1-carboxylate
• PubChem CID: 135004538
• Molecular Formula: C37H31N3O4
• Molecular Weight: 581.67 g/mol
• Exact Mass: 581.23
• IUPAC Name: tert-butyl (4S,5S)-3,3-dicyano-1'-[(4-methoxyphenyl)methyl]-5-naphthalen-2-yl-2'-oxospiro[cyclopentene-4,3'-indole]-1-carboxylate
• SMILES: COc1ccc(CN2C(=O)[C@]3(c4ccccc42)[C@H](c2ccc4ccccc4c2)C(C(=O)OC(C)(C)C)=CC3(C#N)C#N)cc1
• InChI: InChI=1S/C37H31N3O4/c1-35(2,3)44-33(41)29-20-36(22-38,23-39)37(32(29)27-16-15-25-9-5-6-10-26(25)19-27)30-11-7-8-12-31(30)40(34(37)42)21-24-13-17-28(43-4)18-14-24/h5-20,32H,21H2,1-4H3/t32-,37+/m1/s1
• InChIKey: JYHTWWAHAXPOHD-JJQXXVEZSA-N
• XLogP: 6.73
• TPSA: 103.42 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.67
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5S)-3,3-dicyano-1'-[(4-methoxyphenyl)methyl]-5-naphthalen-2-yl-2'-oxospiro[cyclopentene-4,3'-indole]-1-carboxylate?

The IUPAC name of tert-butyl (4S,5S)-3,3-dicyano-1'-[(4-methoxyphenyl)methyl]-5-naphthalen-2-yl-2'-oxospiro[cyclopentene-4,3'-indole]-1-carboxylate (CID 135004538) is tert-butyl (4S,5S)-3,3-dicyano-1'-[(4-methoxyphenyl)methyl]-5-naphthalen-2-yl-2'-oxospiro[cyclopentene-4,3'-indole]-1-carboxylate.

What is the SMILES notation for tert-butyl (4S,5S)-3,3-dicyano-1'-[(4-methoxyphenyl)methyl]-5-naphthalen-2-yl-2'-oxospiro[cyclopentene-4,3'-indole]-1-carboxylate?

The canonical SMILES for tert-butyl (4S,5S)-3,3-dicyano-1'-[(4-methoxyphenyl)methyl]-5-naphthalen-2-yl-2'-oxospiro[cyclopentene-4,3'-indole]-1-carboxylate is COc1ccc(CN2C(=O)[C@]3(c4ccccc42)[C@H](c2ccc4ccccc4c2)C(C(=O)OC(C)(C)C)=CC3(C#N)C#N)cc1.

What is the InChIKey of tert-butyl (4S,5S)-3,3-dicyano-1'-[(4-methoxyphenyl)methyl]-5-naphthalen-2-yl-2'-oxospiro[cyclopentene-4,3'-indole]-1-carboxylate?

The InChIKey is JYHTWWAHAXPOHD-JJQXXVEZSA-N. The full InChI is InChI=1S/C37H31N3O4/c1-35(2,3)44-33(41)29-20-36(22-38,23-39)37(32(29)27-16-15-25-9-5-6-10-26(25)19-27)30-11-7-8-12-31(30)40(34(37)42)21-24-13-17-28(43-4)18-14-24/h5-20,32H,21H2,1-4H3/t32-,37+/m1/s1.

What are the key properties of tert-butyl (4S,5S)-3,3-dicyano-1'-[(4-methoxyphenyl)methyl]-5-naphthalen-2-yl-2'-oxospiro[cyclopentene-4,3'-indole]-1-carboxylate?

tert-butyl (4S,5S)-3,3-dicyano-1'-[(4-methoxyphenyl)methyl]-5-naphthalen-2-yl-2'-oxospiro[cyclopentene-4,3'-indole]-1-carboxylate has a molecular weight of 581.67 g/mol, XLogP of 6.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S,5S)-3,3-dicyano-1'-[(4-methoxyphenyl)methyl]-5-naphthalen-2-yl-2'-oxospiro[cyclopentene-4,3'-indole]-1-carboxylate is sourced from PubChem (CID 135004538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).