N-(1-cyclohexyl-2-oxo-3H-indol-3-yl)-2-(4-fluoroanilino)-N-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]acetamide

C30H34FN3O2 — CID 88575080

IUPACN-(1-cyclohexyl-2-oxo-3H-indol-3-yl)-2-(4-fluoroanilino)-N-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]acetamide
SMILESC=C(C)/C=C(/C=C\C)N(C(=O)CNc1ccc(F)cc1)C1C(=O)N(C2CCCCC2)c2ccccc21
InChIInChI=1S/C30H34FN3O2/c1-4-10-25(19-21(2)3)34(28(35)20-32-23-17-15-22(31)16-18-23)29-26-13-8-9-14-27(26)33(30(29)36)24-11-6-5-7-12-24/h4,8-10,13-19,24,29,32H,2,5-7,11-12,20H2,1,3H3/b10-4+,25-19+
InChIKeyPLWDEOJPZLHHOB-SIJWYMJZSA-N
MW487.62 g/mol
LogP6.52
Rot. Bonds8

About N-(1-cyclohexyl-2-oxo-3H-indol-3-yl)-2-(4-fluoroanilino)-N-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]acetamide

N-(1-cyclohexyl-2-oxo-3H-indol-3-yl)-2-(4-fluoroanilino)-N-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]acetamide (PubChem CID 88575080) has the molecular formula C30H34FN3O2 and a molecular weight of 487.62 g/mol. Its IUPAC name is N-(1-cyclohexyl-2-oxo-3H-indol-3-yl)-2-(4-fluoroanilino)-N-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]acetamide.

Molecular Properties

Compound NameN-(1-cyclohexyl-2-oxo-3H-indol-3-yl)-2-(4-fluoroanilino)-N-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]acetamide
PubChem CID88575080
Molecular FormulaC30H34FN3O2
Molecular Weight487.62 g/mol
Exact Mass487.26
IUPAC NameN-(1-cyclohexyl-2-oxo-3H-indol-3-yl)-2-(4-fluoroanilino)-N-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]acetamide
SMILESC=C(C)/C=C(/C=C\C)N(C(=O)CNc1ccc(F)cc1)C1C(=O)N(C2CCCCC2)c2ccccc21
InChIInChI=1S/C30H34FN3O2/c1-4-10-25(19-21(2)3)34(28(35)20-32-23-17-15-22(31)16-18-23)29-26-13-8-9-14-27(26)33(30(29)36)24-11-6-5-7-12-24/h4,8-10,13-19,24,29,32H,2,5-7,11-12,20H2,1,3H3/b10-4+,25-19+
InChIKeyPLWDEOJPZLHHOB-SIJWYMJZSA-N
XLogP6.52
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.62
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyclohexyl-2-oxo-3H-indol-3-yl)-2-(4-fluoroanilino)-N-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]acetamide?
The IUPAC name of N-(1-cyclohexyl-2-oxo-3H-indol-3-yl)-2-(4-fluoroanilino)-N-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]acetamide (CID 88575080) is N-(1-cyclohexyl-2-oxo-3H-indol-3-yl)-2-(4-fluoroanilino)-N-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]acetamide.
What is the SMILES notation for N-(1-cyclohexyl-2-oxo-3H-indol-3-yl)-2-(4-fluoroanilino)-N-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]acetamide?
The canonical SMILES for N-(1-cyclohexyl-2-oxo-3H-indol-3-yl)-2-(4-fluoroanilino)-N-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]acetamide is C=C(C)/C=C(/C=C\C)N(C(=O)CNc1ccc(F)cc1)C1C(=O)N(C2CCCCC2)c2ccccc21.
What is the InChIKey of N-(1-cyclohexyl-2-oxo-3H-indol-3-yl)-2-(4-fluoroanilino)-N-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]acetamide?
The InChIKey is PLWDEOJPZLHHOB-SIJWYMJZSA-N. The full InChI is InChI=1S/C30H34FN3O2/c1-4-10-25(19-21(2)3)34(28(35)20-32-23-17-15-22(31)16-18-23)29-26-13-8-9-14-27(26)33(30(29)36)24-11-6-5-7-12-24/h4,8-10,13-19,24,29,32H,2,5-7,11-12,20H2,1,3H3/b10-4+,25-19+.
What are the key properties of N-(1-cyclohexyl-2-oxo-3H-indol-3-yl)-2-(4-fluoroanilino)-N-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]acetamide?
N-(1-cyclohexyl-2-oxo-3H-indol-3-yl)-2-(4-fluoroanilino)-N-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]acetamide has a molecular weight of 487.62 g/mol, XLogP of 6.52, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclohexyl-2-oxo-3H-indol-3-yl)-2-(4-fluoroanilino)-N-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]acetamide is sourced from PubChem (CID 88575080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).