2-methoxy-1,3,3-trimethyl-2-[(E)-2-[(3E)-2-phenylsulfanyl-3-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]indole

C38H42N2OS — CID 59832477

About 2-methoxy-1,3,3-trimethyl-2-[(E)-2-[(3E)-2-phenylsulfanyl-3-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]indole

2-methoxy-1,3,3-trimethyl-2-[(E)-2-[(3E)-2-phenylsulfanyl-3-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]indole (PubChem CID 59832477) has the molecular formula C38H42N2OS and a molecular weight of 574.83 g/mol. Its IUPAC name is 2-methoxy-1,3,3-trimethyl-2-[(E)-2-[(3E)-2-phenylsulfanyl-3-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]indole.

Molecular Properties

• Compound Name: 2-methoxy-1,3,3-trimethyl-2-[(E)-2-[(3E)-2-phenylsulfanyl-3-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]indole
• PubChem CID: 59832477
• Molecular Formula: C38H42N2OS
• Molecular Weight: 574.83 g/mol
• Exact Mass: 574.30
• IUPAC Name: 2-methoxy-1,3,3-trimethyl-2-[(E)-2-[(3E)-2-phenylsulfanyl-3-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]indole
• SMILES: COC1(/C=C/C2=C(Sc3ccccc3)/C(=C/C=C3\N(C)c4ccccc4C3(C)C)CC2)N(C)c2ccccc2C1(C)C
• InChI: InChI=1S/C38H42N2OS/c1-36(2)30-17-11-13-19-32(30)39(5)34(36)24-23-27-21-22-28(35(27)42-29-15-9-8-10-16-29)25-26-38(41-7)37(3,4)31-18-12-14-20-33(31)40(38)6/h8-20,23-26H,21-22H2,1-7H3/b26-25+,27-23+,34-24-
• InChIKey: FTDVKADPQUKTKV-OFJNTATFSA-N
• XLogP: 9.39
• TPSA: 15.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.83
LogP ≤ 5	9.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1,3,3-trimethyl-2-[(E)-2-[(3E)-2-phenylsulfanyl-3-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]indole?

The IUPAC name of 2-methoxy-1,3,3-trimethyl-2-[(E)-2-[(3E)-2-phenylsulfanyl-3-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]indole (CID 59832477) is 2-methoxy-1,3,3-trimethyl-2-[(E)-2-[(3E)-2-phenylsulfanyl-3-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]indole.

What is the SMILES notation for 2-methoxy-1,3,3-trimethyl-2-[(E)-2-[(3E)-2-phenylsulfanyl-3-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]indole?

The canonical SMILES for 2-methoxy-1,3,3-trimethyl-2-[(E)-2-[(3E)-2-phenylsulfanyl-3-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]indole is COC1(/C=C/C2=C(Sc3ccccc3)/C(=C/C=C3\N(C)c4ccccc4C3(C)C)CC2)N(C)c2ccccc2C1(C)C.

What is the InChIKey of 2-methoxy-1,3,3-trimethyl-2-[(E)-2-[(3E)-2-phenylsulfanyl-3-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]indole?

The InChIKey is FTDVKADPQUKTKV-OFJNTATFSA-N. The full InChI is InChI=1S/C38H42N2OS/c1-36(2)30-17-11-13-19-32(30)39(5)34(36)24-23-27-21-22-28(35(27)42-29-15-9-8-10-16-29)25-26-38(41-7)37(3,4)31-18-12-14-20-33(31)40(38)6/h8-20,23-26H,21-22H2,1-7H3/b26-25+,27-23+,34-24-.

What are the key properties of 2-methoxy-1,3,3-trimethyl-2-[(E)-2-[(3E)-2-phenylsulfanyl-3-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]indole?

2-methoxy-1,3,3-trimethyl-2-[(E)-2-[(3E)-2-phenylsulfanyl-3-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]indole has a molecular weight of 574.83 g/mol, XLogP of 9.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-1,3,3-trimethyl-2-[(E)-2-[(3E)-2-phenylsulfanyl-3-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]indole is sourced from PubChem (CID 59832477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).