acetylene;1-[3-[2-[2-(1-aminoethyl)-3-pyridinyl]-3-(2,2-dimethylpentyl)-1-ethylindol-5-yl]-5-(fluoromethyl)phenyl]-N-[3-cyclopentyl-3-[3-(ethylaminomethyl)pyrrolidin-1-yl]prop-1-en-2-yl]-3-(diazinan-1-yl)but-3-en-2-amine

C56H81FN8 — CID 166145428

About acetylene;1-[3-[2-[2-(1-aminoethyl)-3-pyridinyl]-3-(2,2-dimethylpentyl)-1-ethylindol-5-yl]-5-(fluoromethyl)phenyl]-N-[3-cyclopentyl-3-[3-(ethylaminomethyl)pyrrolidin-1-yl]prop-1-en-2-yl]-3-(diazinan-1-yl)but-3-en-2-amine

acetylene;1-[3-[2-[2-(1-aminoethyl)-3-pyridinyl]-3-(2,2-dimethylpentyl)-1-ethylindol-5-yl]-5-(fluoromethyl)phenyl]-N-[3-cyclopentyl-3-[3-(ethylaminomethyl)pyrrolidin-1-yl]prop-1-en-2-yl]-3-(diazinan-1-yl)but-3-en-2-amine (PubChem CID 166145428) has the molecular formula C56H81FN8 and a molecular weight of 885.32 g/mol. Its IUPAC name is acetylene;1-[3-[2-[2-(1-aminoethyl)-3-pyridinyl]-3-(2,2-dimethylpentyl)-1-ethylindol-5-yl]-5-(fluoromethyl)phenyl]-N-[3-cyclopentyl-3-[3-(ethylaminomethyl)pyrrolidin-1-yl]prop-1-en-2-yl]-3-(diazinan-1-yl)but-3-en-2-amine.

Molecular Properties

• Compound Name: acetylene;1-[3-[2-[2-(1-aminoethyl)-3-pyridinyl]-3-(2,2-dimethylpentyl)-1-ethylindol-5-yl]-5-(fluoromethyl)phenyl]-N-[3-cyclopentyl-3-[3-(ethylaminomethyl)pyrrolidin-1-yl]prop-1-en-2-yl]-3-(diazinan-1-yl)but-3-en-2-amine
• PubChem CID: 166145428
• Molecular Formula: C56H81FN8
• Molecular Weight: 885.32 g/mol
• Exact Mass: 884.66
• IUPAC Name: acetylene;1-[3-[2-[2-(1-aminoethyl)-3-pyridinyl]-3-(2,2-dimethylpentyl)-1-ethylindol-5-yl]-5-(fluoromethyl)phenyl]-N-[3-cyclopentyl-3-[3-(ethylaminomethyl)pyrrolidin-1-yl]prop-1-en-2-yl]-3-(diazinan-1-yl)but-3-en-2-amine
• SMILES: C#C.C=C(NC(Cc1cc(CF)cc(-c2ccc3c(c2)c(CC(C)(C)CCC)c(-c2cccnc2C(C)N)n3CC)c1)C(=C)N1CCCCN1)C(C1CCCC1)N1CCC(CNCC)C1
• InChI: InChI=1S/C54H79FN8.C2H2/c1-9-23-54(7,8)33-48-47-32-44(20-21-50(47)62(11-3)53(48)46-19-16-24-58-51(46)37(4)56)45-29-41(28-42(30-45)34-55)31-49(39(6)63-26-15-14-25-59-63)60-38(5)52(43-17-12-13-18-43)61-27-22-40(36-61)35-57-10-2;1-2/h16,19-21,24,28-30,32,37,40,43,49,52,57,59-60H,5-6,9-15,17-18,22-23,25-27,31,33-36,56H2,1-4,7-8H3;1-2H
• InChIKey: DIONPFFVHKJOTN-UHFFFAOYSA-N
• XLogP: 11.12
• TPSA: 86.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.32
LogP ≤ 5	11.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetylene;1-[3-[2-[2-(1-aminoethyl)-3-pyridinyl]-3-(2,2-dimethylpentyl)-1-ethylindol-5-yl]-5-(fluoromethyl)phenyl]-N-[3-cyclopentyl-3-[3-(ethylaminomethyl)pyrrolidin-1-yl]prop-1-en-2-yl]-3-(diazinan-1-yl)but-3-en-2-amine?

The IUPAC name of acetylene;1-[3-[2-[2-(1-aminoethyl)-3-pyridinyl]-3-(2,2-dimethylpentyl)-1-ethylindol-5-yl]-5-(fluoromethyl)phenyl]-N-[3-cyclopentyl-3-[3-(ethylaminomethyl)pyrrolidin-1-yl]prop-1-en-2-yl]-3-(diazinan-1-yl)but-3-en-2-amine (CID 166145428) is acetylene;1-[3-[2-[2-(1-aminoethyl)-3-pyridinyl]-3-(2,2-dimethylpentyl)-1-ethylindol-5-yl]-5-(fluoromethyl)phenyl]-N-[3-cyclopentyl-3-[3-(ethylaminomethyl)pyrrolidin-1-yl]prop-1-en-2-yl]-3-(diazinan-1-yl)but-3-en-2-amine.

What is the SMILES notation for acetylene;1-[3-[2-[2-(1-aminoethyl)-3-pyridinyl]-3-(2,2-dimethylpentyl)-1-ethylindol-5-yl]-5-(fluoromethyl)phenyl]-N-[3-cyclopentyl-3-[3-(ethylaminomethyl)pyrrolidin-1-yl]prop-1-en-2-yl]-3-(diazinan-1-yl)but-3-en-2-amine?

The canonical SMILES for acetylene;1-[3-[2-[2-(1-aminoethyl)-3-pyridinyl]-3-(2,2-dimethylpentyl)-1-ethylindol-5-yl]-5-(fluoromethyl)phenyl]-N-[3-cyclopentyl-3-[3-(ethylaminomethyl)pyrrolidin-1-yl]prop-1-en-2-yl]-3-(diazinan-1-yl)but-3-en-2-amine is C#C.C=C(NC(Cc1cc(CF)cc(-c2ccc3c(c2)c(CC(C)(C)CCC)c(-c2cccnc2C(C)N)n3CC)c1)C(=C)N1CCCCN1)C(C1CCCC1)N1CCC(CNCC)C1.

What is the InChIKey of acetylene;1-[3-[2-[2-(1-aminoethyl)-3-pyridinyl]-3-(2,2-dimethylpentyl)-1-ethylindol-5-yl]-5-(fluoromethyl)phenyl]-N-[3-cyclopentyl-3-[3-(ethylaminomethyl)pyrrolidin-1-yl]prop-1-en-2-yl]-3-(diazinan-1-yl)but-3-en-2-amine?

The InChIKey is DIONPFFVHKJOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H79FN8.C2H2/c1-9-23-54(7,8)33-48-47-32-44(20-21-50(47)62(11-3)53(48)46-19-16-24-58-51(46)37(4)56)45-29-41(28-42(30-45)34-55)31-49(39(6)63-26-15-14-25-59-63)60-38(5)52(43-17-12-13-18-43)61-27-22-40(36-61)35-57-10-2;1-2/h16,19-21,24,28-30,32,37,40,43,49,52,57,59-60H,5-6,9-15,17-18,22-23,25-27,31,33-36,56H2,1-4,7-8H3;1-2H.

What are the key properties of acetylene;1-[3-[2-[2-(1-aminoethyl)-3-pyridinyl]-3-(2,2-dimethylpentyl)-1-ethylindol-5-yl]-5-(fluoromethyl)phenyl]-N-[3-cyclopentyl-3-[3-(ethylaminomethyl)pyrrolidin-1-yl]prop-1-en-2-yl]-3-(diazinan-1-yl)but-3-en-2-amine?

acetylene;1-[3-[2-[2-(1-aminoethyl)-3-pyridinyl]-3-(2,2-dimethylpentyl)-1-ethylindol-5-yl]-5-(fluoromethyl)phenyl]-N-[3-cyclopentyl-3-[3-(ethylaminomethyl)pyrrolidin-1-yl]prop-1-en-2-yl]-3-(diazinan-1-yl)but-3-en-2-amine has a molecular weight of 885.32 g/mol, XLogP of 11.12, 21 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;1-[3-[2-[2-(1-aminoethyl)-3-pyridinyl]-3-(2,2-dimethylpentyl)-1-ethylindol-5-yl]-5-(fluoromethyl)phenyl]-N-[3-cyclopentyl-3-[3-(ethylaminomethyl)pyrrolidin-1-yl]prop-1-en-2-yl]-3-(diazinan-1-yl)but-3-en-2-amine is sourced from PubChem (CID 166145428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).