acetylene;2-[(2R)-4-[(2Z)-2-[(2E)-2-ethylideneoxolan-3-ylidene]ethyl]-2-[2-(2-hydroxy-2,3-dihydroindol-1-yl)ethyl]pyrrolidin-1-yl]-N-(4-fluoro-3-methylphenyl)-N-heptan-4-ylacetamide

C42H56FN3O3 — CID 142121069

IUPACacetylene;2-[(2R)-4-[(2Z)-2-[(2E)-2-ethylideneoxolan-3-ylidene]ethyl]-2-[2-(2-hydroxy-2,3-dihydroindol-1-yl)ethyl]pyrrolidin-1-yl]-N-(4-fluoro-3-methylphenyl)-N-heptan-4-ylacetamide
SMILESC#C.C#C.C/C=C1/OCC/C1=C/CC1C[C@H](CCN2c3ccccc3CC2O)N(CC(=O)N(c2ccc(F)c(C)c2)C(CCC)CCC)C1
InChIInChI=1S/C38H52FN3O3.2C2H2/c1-5-10-31(11-6-2)42(33-16-17-34(39)27(4)22-33)38(44)26-40-25-28(14-15-29-19-21-45-36(29)7-3)23-32(40)18-20-41-35-13-9-8-12-30(35)24-37(41)43;2*1-2/h7-9,12-13,15-17,22,28,31-32,37,43H,5-6,10-11,14,18-21,23-26H2,1-4H3;2*1-2H/b29-15-,36-7+;;/t28?,32-,37?;;/m0../s1
InChIKeyCUAFTEXWTJQCSJ-COWWYWQLSA-N
MW669.93 g/mol
LogP8.04
Rot. Bonds13

About acetylene;2-[(2R)-4-[(2Z)-2-[(2E)-2-ethylideneoxolan-3-ylidene]ethyl]-2-[2-(2-hydroxy-2,3-dihydroindol-1-yl)ethyl]pyrrolidin-1-yl]-N-(4-fluoro-3-methylphenyl)-N-heptan-4-ylacetamide

acetylene;2-[(2R)-4-[(2Z)-2-[(2E)-2-ethylideneoxolan-3-ylidene]ethyl]-2-[2-(2-hydroxy-2,3-dihydroindol-1-yl)ethyl]pyrrolidin-1-yl]-N-(4-fluoro-3-methylphenyl)-N-heptan-4-ylacetamide (PubChem CID 142121069) has the molecular formula C42H56FN3O3 and a molecular weight of 669.93 g/mol. Its IUPAC name is acetylene;2-[(2R)-4-[(2Z)-2-[(2E)-2-ethylideneoxolan-3-ylidene]ethyl]-2-[2-(2-hydroxy-2,3-dihydroindol-1-yl)ethyl]pyrrolidin-1-yl]-N-(4-fluoro-3-methylphenyl)-N-heptan-4-ylacetamide.

Molecular Properties

Compound Nameacetylene;2-[(2R)-4-[(2Z)-2-[(2E)-2-ethylideneoxolan-3-ylidene]ethyl]-2-[2-(2-hydroxy-2,3-dihydroindol-1-yl)ethyl]pyrrolidin-1-yl]-N-(4-fluoro-3-methylphenyl)-N-heptan-4-ylacetamide
PubChem CID142121069
Molecular FormulaC42H56FN3O3
Molecular Weight669.93 g/mol
Exact Mass669.43
IUPAC Nameacetylene;2-[(2R)-4-[(2Z)-2-[(2E)-2-ethylideneoxolan-3-ylidene]ethyl]-2-[2-(2-hydroxy-2,3-dihydroindol-1-yl)ethyl]pyrrolidin-1-yl]-N-(4-fluoro-3-methylphenyl)-N-heptan-4-ylacetamide
SMILESC#C.C#C.C/C=C1/OCC/C1=C/CC1C[C@H](CCN2c3ccccc3CC2O)N(CC(=O)N(c2ccc(F)c(C)c2)C(CCC)CCC)C1
InChIInChI=1S/C38H52FN3O3.2C2H2/c1-5-10-31(11-6-2)42(33-16-17-34(39)27(4)22-33)38(44)26-40-25-28(14-15-29-19-21-45-36(29)7-3)23-32(40)18-20-41-35-13-9-8-12-30(35)24-37(41)43;2*1-2/h7-9,12-13,15-17,22,28,31-32,37,43H,5-6,10-11,14,18-21,23-26H2,1-4H3;2*1-2H/b29-15-,36-7+;;/t28?,32-,37?;;/m0../s1
InChIKeyCUAFTEXWTJQCSJ-COWWYWQLSA-N
XLogP8.04
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.93
LogP ≤ 58.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetylene;2-[(2R)-4-[(2Z)-2-[(2E)-2-ethylideneoxolan-3-ylidene]ethyl]-2-[2-(2-hydroxy-2,3-dihydroindol-1-yl)ethyl]pyrrolidin-1-yl]-N-(4-fluoro-3-methylphenyl)-N-heptan-4-ylacetamide?
The IUPAC name of acetylene;2-[(2R)-4-[(2Z)-2-[(2E)-2-ethylideneoxolan-3-ylidene]ethyl]-2-[2-(2-hydroxy-2,3-dihydroindol-1-yl)ethyl]pyrrolidin-1-yl]-N-(4-fluoro-3-methylphenyl)-N-heptan-4-ylacetamide (CID 142121069) is acetylene;2-[(2R)-4-[(2Z)-2-[(2E)-2-ethylideneoxolan-3-ylidene]ethyl]-2-[2-(2-hydroxy-2,3-dihydroindol-1-yl)ethyl]pyrrolidin-1-yl]-N-(4-fluoro-3-methylphenyl)-N-heptan-4-ylacetamide.
What is the SMILES notation for acetylene;2-[(2R)-4-[(2Z)-2-[(2E)-2-ethylideneoxolan-3-ylidene]ethyl]-2-[2-(2-hydroxy-2,3-dihydroindol-1-yl)ethyl]pyrrolidin-1-yl]-N-(4-fluoro-3-methylphenyl)-N-heptan-4-ylacetamide?
The canonical SMILES for acetylene;2-[(2R)-4-[(2Z)-2-[(2E)-2-ethylideneoxolan-3-ylidene]ethyl]-2-[2-(2-hydroxy-2,3-dihydroindol-1-yl)ethyl]pyrrolidin-1-yl]-N-(4-fluoro-3-methylphenyl)-N-heptan-4-ylacetamide is C#C.C#C.C/C=C1/OCC/C1=C/CC1C[C@H](CCN2c3ccccc3CC2O)N(CC(=O)N(c2ccc(F)c(C)c2)C(CCC)CCC)C1.
What is the InChIKey of acetylene;2-[(2R)-4-[(2Z)-2-[(2E)-2-ethylideneoxolan-3-ylidene]ethyl]-2-[2-(2-hydroxy-2,3-dihydroindol-1-yl)ethyl]pyrrolidin-1-yl]-N-(4-fluoro-3-methylphenyl)-N-heptan-4-ylacetamide?
The InChIKey is CUAFTEXWTJQCSJ-COWWYWQLSA-N. The full InChI is InChI=1S/C38H52FN3O3.2C2H2/c1-5-10-31(11-6-2)42(33-16-17-34(39)27(4)22-33)38(44)26-40-25-28(14-15-29-19-21-45-36(29)7-3)23-32(40)18-20-41-35-13-9-8-12-30(35)24-37(41)43;2*1-2/h7-9,12-13,15-17,22,28,31-32,37,43H,5-6,10-11,14,18-21,23-26H2,1-4H3;2*1-2H/b29-15-,36-7+;;/t28?,32-,37?;;/m0../s1.
What are the key properties of acetylene;2-[(2R)-4-[(2Z)-2-[(2E)-2-ethylideneoxolan-3-ylidene]ethyl]-2-[2-(2-hydroxy-2,3-dihydroindol-1-yl)ethyl]pyrrolidin-1-yl]-N-(4-fluoro-3-methylphenyl)-N-heptan-4-ylacetamide?
acetylene;2-[(2R)-4-[(2Z)-2-[(2E)-2-ethylideneoxolan-3-ylidene]ethyl]-2-[2-(2-hydroxy-2,3-dihydroindol-1-yl)ethyl]pyrrolidin-1-yl]-N-(4-fluoro-3-methylphenyl)-N-heptan-4-ylacetamide has a molecular weight of 669.93 g/mol, XLogP of 8.04, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;2-[(2R)-4-[(2Z)-2-[(2E)-2-ethylideneoxolan-3-ylidene]ethyl]-2-[2-(2-hydroxy-2,3-dihydroindol-1-yl)ethyl]pyrrolidin-1-yl]-N-(4-fluoro-3-methylphenyl)-N-heptan-4-ylacetamide is sourced from PubChem (CID 142121069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).