2-[4-[2-[2-(3,3-dimethyl-1-propyl-2H-indol-2-yl)ethenyl]-6-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]-2,3-difluorophenyl]prop-2-en-1-amine

C45H53F2N3 — CID 123225145

About 2-[4-[2-[2-(3,3-dimethyl-1-propyl-2H-indol-2-yl)ethenyl]-6-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]-2,3-difluorophenyl]prop-2-en-1-amine

2-[4-[2-[2-(3,3-dimethyl-1-propyl-2H-indol-2-yl)ethenyl]-6-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]-2,3-difluorophenyl]prop-2-en-1-amine (PubChem CID 123225145) has the molecular formula C45H53F2N3 and a molecular weight of 673.94 g/mol. Its IUPAC name is 2-[4-[2-[2-(3,3-dimethyl-1-propyl-2H-indol-2-yl)ethenyl]-6-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]-2,3-difluorophenyl]prop-2-en-1-amine.

Molecular Properties

• Compound Name: 2-[4-[2-[2-(3,3-dimethyl-1-propyl-2H-indol-2-yl)ethenyl]-6-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]-2,3-difluorophenyl]prop-2-en-1-amine
• PubChem CID: 123225145
• Molecular Formula: C45H53F2N3
• Molecular Weight: 673.94 g/mol
• Exact Mass: 673.42
• IUPAC Name: 2-[4-[2-[2-(3,3-dimethyl-1-propyl-2H-indol-2-yl)ethenyl]-6-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]-2,3-difluorophenyl]prop-2-en-1-amine
• SMILES: C=C(CN)c1ccc(C2=C(C=CC3N(CCC)c4ccccc4C3(C)C)CCCC2=CC=C2N(CCC)c3ccccc3C2(C)C)c(F)c1F
• InChI: InChI=1S/C45H53F2N3/c1-8-27-49-37-19-12-10-17-35(37)44(4,5)39(49)25-21-31-15-14-16-32(41(31)34-24-23-33(30(3)29-48)42(46)43(34)47)22-26-40-45(6,7)36-18-11-13-20-38(36)50(40)28-9-2/h10-13,17-26,39H,3,8-9,14-16,27-29,48H2,1-2,4-7H3
• InChIKey: KUIDURLTHPPIRG-UHFFFAOYSA-N
• XLogP: 11.02
• TPSA: 32.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.94
LogP ≤ 5	11.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-(3,3-dimethyl-1-propyl-2H-indol-2-yl)ethenyl]-6-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]-2,3-difluorophenyl]prop-2-en-1-amine?

The IUPAC name of 2-[4-[2-[2-(3,3-dimethyl-1-propyl-2H-indol-2-yl)ethenyl]-6-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]-2,3-difluorophenyl]prop-2-en-1-amine (CID 123225145) is 2-[4-[2-[2-(3,3-dimethyl-1-propyl-2H-indol-2-yl)ethenyl]-6-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]-2,3-difluorophenyl]prop-2-en-1-amine.

What is the SMILES notation for 2-[4-[2-[2-(3,3-dimethyl-1-propyl-2H-indol-2-yl)ethenyl]-6-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]-2,3-difluorophenyl]prop-2-en-1-amine?

The canonical SMILES for 2-[4-[2-[2-(3,3-dimethyl-1-propyl-2H-indol-2-yl)ethenyl]-6-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]-2,3-difluorophenyl]prop-2-en-1-amine is C=C(CN)c1ccc(C2=C(C=CC3N(CCC)c4ccccc4C3(C)C)CCCC2=CC=C2N(CCC)c3ccccc3C2(C)C)c(F)c1F.

What is the InChIKey of 2-[4-[2-[2-(3,3-dimethyl-1-propyl-2H-indol-2-yl)ethenyl]-6-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]-2,3-difluorophenyl]prop-2-en-1-amine?

The InChIKey is KUIDURLTHPPIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H53F2N3/c1-8-27-49-37-19-12-10-17-35(37)44(4,5)39(49)25-21-31-15-14-16-32(41(31)34-24-23-33(30(3)29-48)42(46)43(34)47)22-26-40-45(6,7)36-18-11-13-20-38(36)50(40)28-9-2/h10-13,17-26,39H,3,8-9,14-16,27-29,48H2,1-2,4-7H3.

What are the key properties of 2-[4-[2-[2-(3,3-dimethyl-1-propyl-2H-indol-2-yl)ethenyl]-6-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]-2,3-difluorophenyl]prop-2-en-1-amine?

2-[4-[2-[2-(3,3-dimethyl-1-propyl-2H-indol-2-yl)ethenyl]-6-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]-2,3-difluorophenyl]prop-2-en-1-amine has a molecular weight of 673.94 g/mol, XLogP of 11.02, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[2-(3,3-dimethyl-1-propyl-2H-indol-2-yl)ethenyl]-6-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]-2,3-difluorophenyl]prop-2-en-1-amine is sourced from PubChem (CID 123225145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).