(Z,3E)-N-[[(Z)-1-cyclobutyl-2-(methylideneamino)ethenyl]sulfanylmethyl]-3-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-methylpiperazin-1-yl)prop-1-en-1-amine

C27H35F2N7OS — CID 144710950

About (Z,3E)-N-[[(Z)-1-cyclobutyl-2-(methylideneamino)ethenyl]sulfanylmethyl]-3-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-methylpiperazin-1-yl)prop-1-en-1-amine

(Z,3E)-N-[[(Z)-1-cyclobutyl-2-(methylideneamino)ethenyl]sulfanylmethyl]-3-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-methylpiperazin-1-yl)prop-1-en-1-amine (PubChem CID 144710950) has the molecular formula C27H35F2N7OS and a molecular weight of 543.69 g/mol. Its IUPAC name is (Z,3E)-N-[[(Z)-1-cyclobutyl-2-(methylideneamino)ethenyl]sulfanylmethyl]-3-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-methylpiperazin-1-yl)prop-1-en-1-amine.

Molecular Properties

• Compound Name: (Z,3E)-N-[[(Z)-1-cyclobutyl-2-(methylideneamino)ethenyl]sulfanylmethyl]-3-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-methylpiperazin-1-yl)prop-1-en-1-amine
• PubChem CID: 144710950
• Molecular Formula: C27H35F2N7OS
• Molecular Weight: 543.69 g/mol
• Exact Mass: 543.26
• IUPAC Name: (Z,3E)-N-[[(Z)-1-cyclobutyl-2-(methylideneamino)ethenyl]sulfanylmethyl]-3-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-methylpiperazin-1-yl)prop-1-en-1-amine
• SMILES: C=N/C=C(\SCN/C(=C/C(=N\COc1cc(F)c2[nH]c(C)cc2c1F)N1CCN(C)CC1)N=C)C1CCC1
• InChI: InChI=1S/C27H35F2N7OS/c1-18-12-20-26(29)22(13-21(28)27(20)34-18)37-16-32-25(36-10-8-35(4)9-11-36)14-24(31-3)33-17-38-23(15-30-2)19-6-5-7-19/h12-15,19,33-34H,2-3,5-11,16-17H2,1,4H3/b23-15-,24-14+,32-25+
• InChIKey: DJSNRQYILZZRFF-SYPSEQBPSA-N
• XLogP: 4.90
• TPSA: 80.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.69
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z,3E)-N-[[(Z)-1-cyclobutyl-2-(methylideneamino)ethenyl]sulfanylmethyl]-3-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-methylpiperazin-1-yl)prop-1-en-1-amine?

The IUPAC name of (Z,3E)-N-[[(Z)-1-cyclobutyl-2-(methylideneamino)ethenyl]sulfanylmethyl]-3-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-methylpiperazin-1-yl)prop-1-en-1-amine (CID 144710950) is (Z,3E)-N-[[(Z)-1-cyclobutyl-2-(methylideneamino)ethenyl]sulfanylmethyl]-3-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-methylpiperazin-1-yl)prop-1-en-1-amine.

What is the SMILES notation for (Z,3E)-N-[[(Z)-1-cyclobutyl-2-(methylideneamino)ethenyl]sulfanylmethyl]-3-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-methylpiperazin-1-yl)prop-1-en-1-amine?

The canonical SMILES for (Z,3E)-N-[[(Z)-1-cyclobutyl-2-(methylideneamino)ethenyl]sulfanylmethyl]-3-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-methylpiperazin-1-yl)prop-1-en-1-amine is C=N/C=C(\SCN/C(=C/C(=N\COc1cc(F)c2[nH]c(C)cc2c1F)N1CCN(C)CC1)N=C)C1CCC1.

What is the InChIKey of (Z,3E)-N-[[(Z)-1-cyclobutyl-2-(methylideneamino)ethenyl]sulfanylmethyl]-3-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-methylpiperazin-1-yl)prop-1-en-1-amine?

The InChIKey is DJSNRQYILZZRFF-SYPSEQBPSA-N. The full InChI is InChI=1S/C27H35F2N7OS/c1-18-12-20-26(29)22(13-21(28)27(20)34-18)37-16-32-25(36-10-8-35(4)9-11-36)14-24(31-3)33-17-38-23(15-30-2)19-6-5-7-19/h12-15,19,33-34H,2-3,5-11,16-17H2,1,4H3/b23-15-,24-14+,32-25+.

What are the key properties of (Z,3E)-N-[[(Z)-1-cyclobutyl-2-(methylideneamino)ethenyl]sulfanylmethyl]-3-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-methylpiperazin-1-yl)prop-1-en-1-amine?

(Z,3E)-N-[[(Z)-1-cyclobutyl-2-(methylideneamino)ethenyl]sulfanylmethyl]-3-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-methylpiperazin-1-yl)prop-1-en-1-amine has a molecular weight of 543.69 g/mol, XLogP of 4.90, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z,3E)-N-[[(Z)-1-cyclobutyl-2-(methylideneamino)ethenyl]sulfanylmethyl]-3-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-methylpiperazin-1-yl)prop-1-en-1-amine is sourced from PubChem (CID 144710950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).