1-[2-[[(4E,6E)-7-chloro-2,3-dimethylocta-2,4,6-trien-4-yl]-(4-fluorobutyl)amino]-3-methylbut-2-enyl]-3-ethyl-3-(2-methylbutyl)indol-2-one;N-(3-hydroxycyclobutyl)acetamide

C40H61ClFN3O3 — CID 144946220

IUPAC1-[2-[[(4E,6E)-7-chloro-2,3-dimethylocta-2,4,6-trien-4-yl]-(4-fluorobutyl)amino]-3-methylbut-2-enyl]-3-ethyl-3-(2-methylbutyl)indol-2-one;N-(3-hydroxycyclobutyl)acetamide
SMILESCC(=O)NC1CC(O)C1.CCC(C)CC1(CC)C(=O)N(CC(=C(C)C)N(CCCCF)/C(=C/C=C(\C)Cl)C(C)=C(C)C)c2ccccc21
InChIInChI=1S/C34H50ClFN2O.C6H11NO2/c1-10-26(7)22-34(11-2)29-16-12-13-17-31(29)38(33(34)39)23-32(25(5)6)37(21-15-14-20-36)30(19-18-27(8)35)28(9)24(3)4;1-4(8)7-5-2-6(9)3-5/h12-13,16-19,26H,10-11,14-15,20-23H2,1-9H3;5-6,9H,2-3H2,1H3,(H,7,8)/b27-18+,30-19+;
InChIKeyPVEWIENGTUCHLU-RGSKOWSPSA-N
MW686.40 g/mol
LogP9.49
Rot. Bonds15

About 1-[2-[[(4E,6E)-7-chloro-2,3-dimethylocta-2,4,6-trien-4-yl]-(4-fluorobutyl)amino]-3-methylbut-2-enyl]-3-ethyl-3-(2-methylbutyl)indol-2-one;N-(3-hydroxycyclobutyl)acetamide

1-[2-[[(4E,6E)-7-chloro-2,3-dimethylocta-2,4,6-trien-4-yl]-(4-fluorobutyl)amino]-3-methylbut-2-enyl]-3-ethyl-3-(2-methylbutyl)indol-2-one;N-(3-hydroxycyclobutyl)acetamide (PubChem CID 144946220) has the molecular formula C40H61ClFN3O3 and a molecular weight of 686.40 g/mol. Its IUPAC name is 1-[2-[[(4E,6E)-7-chloro-2,3-dimethylocta-2,4,6-trien-4-yl]-(4-fluorobutyl)amino]-3-methylbut-2-enyl]-3-ethyl-3-(2-methylbutyl)indol-2-one;N-(3-hydroxycyclobutyl)acetamide.

Molecular Properties

Compound Name1-[2-[[(4E,6E)-7-chloro-2,3-dimethylocta-2,4,6-trien-4-yl]-(4-fluorobutyl)amino]-3-methylbut-2-enyl]-3-ethyl-3-(2-methylbutyl)indol-2-one;N-(3-hydroxycyclobutyl)acetamide
PubChem CID144946220
Molecular FormulaC40H61ClFN3O3
Molecular Weight686.40 g/mol
Exact Mass685.44
IUPAC Name1-[2-[[(4E,6E)-7-chloro-2,3-dimethylocta-2,4,6-trien-4-yl]-(4-fluorobutyl)amino]-3-methylbut-2-enyl]-3-ethyl-3-(2-methylbutyl)indol-2-one;N-(3-hydroxycyclobutyl)acetamide
SMILESCC(=O)NC1CC(O)C1.CCC(C)CC1(CC)C(=O)N(CC(=C(C)C)N(CCCCF)/C(=C/C=C(\C)Cl)C(C)=C(C)C)c2ccccc21
InChIInChI=1S/C34H50ClFN2O.C6H11NO2/c1-10-26(7)22-34(11-2)29-16-12-13-17-31(29)38(33(34)39)23-32(25(5)6)37(21-15-14-20-36)30(19-18-27(8)35)28(9)24(3)4;1-4(8)7-5-2-6(9)3-5/h12-13,16-19,26H,10-11,14-15,20-23H2,1-9H3;5-6,9H,2-3H2,1H3,(H,7,8)/b27-18+,30-19+;
InChIKeyPVEWIENGTUCHLU-RGSKOWSPSA-N
XLogP9.49
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.40
LogP ≤ 59.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(4E,6E)-7-chloro-2,3-dimethylocta-2,4,6-trien-4-yl]-(4-fluorobutyl)amino]-3-methylbut-2-enyl]-3-ethyl-3-(2-methylbutyl)indol-2-one;N-(3-hydroxycyclobutyl)acetamide?
The IUPAC name of 1-[2-[[(4E,6E)-7-chloro-2,3-dimethylocta-2,4,6-trien-4-yl]-(4-fluorobutyl)amino]-3-methylbut-2-enyl]-3-ethyl-3-(2-methylbutyl)indol-2-one;N-(3-hydroxycyclobutyl)acetamide (CID 144946220) is 1-[2-[[(4E,6E)-7-chloro-2,3-dimethylocta-2,4,6-trien-4-yl]-(4-fluorobutyl)amino]-3-methylbut-2-enyl]-3-ethyl-3-(2-methylbutyl)indol-2-one;N-(3-hydroxycyclobutyl)acetamide.
What is the SMILES notation for 1-[2-[[(4E,6E)-7-chloro-2,3-dimethylocta-2,4,6-trien-4-yl]-(4-fluorobutyl)amino]-3-methylbut-2-enyl]-3-ethyl-3-(2-methylbutyl)indol-2-one;N-(3-hydroxycyclobutyl)acetamide?
The canonical SMILES for 1-[2-[[(4E,6E)-7-chloro-2,3-dimethylocta-2,4,6-trien-4-yl]-(4-fluorobutyl)amino]-3-methylbut-2-enyl]-3-ethyl-3-(2-methylbutyl)indol-2-one;N-(3-hydroxycyclobutyl)acetamide is CC(=O)NC1CC(O)C1.CCC(C)CC1(CC)C(=O)N(CC(=C(C)C)N(CCCCF)/C(=C/C=C(\C)Cl)C(C)=C(C)C)c2ccccc21.
What is the InChIKey of 1-[2-[[(4E,6E)-7-chloro-2,3-dimethylocta-2,4,6-trien-4-yl]-(4-fluorobutyl)amino]-3-methylbut-2-enyl]-3-ethyl-3-(2-methylbutyl)indol-2-one;N-(3-hydroxycyclobutyl)acetamide?
The InChIKey is PVEWIENGTUCHLU-RGSKOWSPSA-N. The full InChI is InChI=1S/C34H50ClFN2O.C6H11NO2/c1-10-26(7)22-34(11-2)29-16-12-13-17-31(29)38(33(34)39)23-32(25(5)6)37(21-15-14-20-36)30(19-18-27(8)35)28(9)24(3)4;1-4(8)7-5-2-6(9)3-5/h12-13,16-19,26H,10-11,14-15,20-23H2,1-9H3;5-6,9H,2-3H2,1H3,(H,7,8)/b27-18+,30-19+;.
What are the key properties of 1-[2-[[(4E,6E)-7-chloro-2,3-dimethylocta-2,4,6-trien-4-yl]-(4-fluorobutyl)amino]-3-methylbut-2-enyl]-3-ethyl-3-(2-methylbutyl)indol-2-one;N-(3-hydroxycyclobutyl)acetamide?
1-[2-[[(4E,6E)-7-chloro-2,3-dimethylocta-2,4,6-trien-4-yl]-(4-fluorobutyl)amino]-3-methylbut-2-enyl]-3-ethyl-3-(2-methylbutyl)indol-2-one;N-(3-hydroxycyclobutyl)acetamide has a molecular weight of 686.40 g/mol, XLogP of 9.49, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(4E,6E)-7-chloro-2,3-dimethylocta-2,4,6-trien-4-yl]-(4-fluorobutyl)amino]-3-methylbut-2-enyl]-3-ethyl-3-(2-methylbutyl)indol-2-one;N-(3-hydroxycyclobutyl)acetamide is sourced from PubChem (CID 144946220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).