(2S)-2-methyl-1'-[3-methyl-4-[(2S)-2-methylspiro[2H-indole-3,1'-cyclohexane]-1-yl]phenyl]-1-(2-methylphenyl)spiro[2H-indole-3,4'-adamantane]

C46H52N2 — CID 146176773

About (2S)-2-methyl-1'-[3-methyl-4-[(2S)-2-methylspiro[2H-indole-3,1'-cyclohexane]-1-yl]phenyl]-1-(2-methylphenyl)spiro[2H-indole-3,4'-adamantane]

(2S)-2-methyl-1'-[3-methyl-4-[(2S)-2-methylspiro[2H-indole-3,1'-cyclohexane]-1-yl]phenyl]-1-(2-methylphenyl)spiro[2H-indole-3,4'-adamantane] (PubChem CID 146176773) has the molecular formula C46H52N2 and a molecular weight of 632.94 g/mol. Its IUPAC name is (2S)-2-methyl-1'-[3-methyl-4-[(2S)-2-methylspiro[2H-indole-3,1'-cyclohexane]-1-yl]phenyl]-1-(2-methylphenyl)spiro[2H-indole-3,4'-adamantane].

Molecular Properties

• Compound Name: (2S)-2-methyl-1'-[3-methyl-4-[(2S)-2-methylspiro[2H-indole-3,1'-cyclohexane]-1-yl]phenyl]-1-(2-methylphenyl)spiro[2H-indole-3,4'-adamantane]
• PubChem CID: 146176773
• Molecular Formula: C46H52N2
• Molecular Weight: 632.94 g/mol
• Exact Mass: 632.41
• IUPAC Name: (2S)-2-methyl-1'-[3-methyl-4-[(2S)-2-methylspiro[2H-indole-3,1'-cyclohexane]-1-yl]phenyl]-1-(2-methylphenyl)spiro[2H-indole-3,4'-adamantane]
• SMILES: Cc1cc(C23CC4CC(C2)C2(c5ccccc5N(c5ccccc5C)[C@H]2C)C(C4)C3)ccc1N1c2ccccc2C2(CCCCC2)[C@@H]1C
• InChI: InChI=1S/C46H52N2/c1-30-14-6-9-17-40(30)48-33(4)46(39-16-8-11-19-43(39)48)36-25-34-26-37(46)29-44(27-34,28-36)35-20-21-41(31(2)24-35)47-32(3)45(22-12-5-13-23-45)38-15-7-10-18-42(38)47/h6-11,14-21,24,32-34,36-37H,5,12-13,22-23,25-29H2,1-4H3/t32-,33-,34?,36?,37?,44?,46?/m0/s1
• InChIKey: UJAJGTBLOWAGQC-VXWQUFPBSA-N
• XLogP: 11.60
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.94
LogP ≤ 5	11.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-1'-[3-methyl-4-[(2S)-2-methylspiro[2H-indole-3,1'-cyclohexane]-1-yl]phenyl]-1-(2-methylphenyl)spiro[2H-indole-3,4'-adamantane]?

The IUPAC name of (2S)-2-methyl-1'-[3-methyl-4-[(2S)-2-methylspiro[2H-indole-3,1'-cyclohexane]-1-yl]phenyl]-1-(2-methylphenyl)spiro[2H-indole-3,4'-adamantane] (CID 146176773) is (2S)-2-methyl-1'-[3-methyl-4-[(2S)-2-methylspiro[2H-indole-3,1'-cyclohexane]-1-yl]phenyl]-1-(2-methylphenyl)spiro[2H-indole-3,4'-adamantane].

What is the SMILES notation for (2S)-2-methyl-1'-[3-methyl-4-[(2S)-2-methylspiro[2H-indole-3,1'-cyclohexane]-1-yl]phenyl]-1-(2-methylphenyl)spiro[2H-indole-3,4'-adamantane]?

The canonical SMILES for (2S)-2-methyl-1'-[3-methyl-4-[(2S)-2-methylspiro[2H-indole-3,1'-cyclohexane]-1-yl]phenyl]-1-(2-methylphenyl)spiro[2H-indole-3,4'-adamantane] is Cc1cc(C23CC4CC(C2)C2(c5ccccc5N(c5ccccc5C)[C@H]2C)C(C4)C3)ccc1N1c2ccccc2C2(CCCCC2)[C@@H]1C.

What is the InChIKey of (2S)-2-methyl-1'-[3-methyl-4-[(2S)-2-methylspiro[2H-indole-3,1'-cyclohexane]-1-yl]phenyl]-1-(2-methylphenyl)spiro[2H-indole-3,4'-adamantane]?

The InChIKey is UJAJGTBLOWAGQC-VXWQUFPBSA-N. The full InChI is InChI=1S/C46H52N2/c1-30-14-6-9-17-40(30)48-33(4)46(39-16-8-11-19-43(39)48)36-25-34-26-37(46)29-44(27-34,28-36)35-20-21-41(31(2)24-35)47-32(3)45(22-12-5-13-23-45)38-15-7-10-18-42(38)47/h6-11,14-21,24,32-34,36-37H,5,12-13,22-23,25-29H2,1-4H3/t32-,33-,34?,36?,37?,44?,46?/m0/s1.

What are the key properties of (2S)-2-methyl-1'-[3-methyl-4-[(2S)-2-methylspiro[2H-indole-3,1'-cyclohexane]-1-yl]phenyl]-1-(2-methylphenyl)spiro[2H-indole-3,4'-adamantane]?

(2S)-2-methyl-1'-[3-methyl-4-[(2S)-2-methylspiro[2H-indole-3,1'-cyclohexane]-1-yl]phenyl]-1-(2-methylphenyl)spiro[2H-indole-3,4'-adamantane] has a molecular weight of 632.94 g/mol, XLogP of 11.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-methyl-1'-[3-methyl-4-[(2S)-2-methylspiro[2H-indole-3,1'-cyclohexane]-1-yl]phenyl]-1-(2-methylphenyl)spiro[2H-indole-3,4'-adamantane] is sourced from PubChem (CID 146176773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).