5-fluoro-N-[(Z)-[(5S)-5-[3-(4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-2-methylcyclohex-2-en-1-ylidene]amino]-1H-indole-2-carboxamide

C27H27FN4O3 — CID 16762767

IUPAC5-fluoro-N-[(Z)-[(5S)-5-[3-(4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-2-methylcyclohex-2-en-1-ylidene]amino]-1H-indole-2-carboxamide
SMILESCOc1ccc(C2=NOC(C)([C@H]3CC=C(C)/C(=N\NC(=O)c4cc5cc(F)ccc5[nH]4)C3)C2)cc1
InChIInChI=1S/C27H27FN4O3/c1-16-4-7-19(27(2)15-25(32-35-27)17-5-9-21(34-3)10-6-17)14-23(16)30-31-26(33)24-13-18-12-20(28)8-11-22(18)29-24/h4-6,8-13,19,29H,7,14-15H2,1-3H3,(H,31,33)/b30-23-/t19-,27?/m0/s1
InChIKeyKTLIHWUTBYFXDM-CYPITKKESA-N
MW474.54 g/mol
LogP5.34
Rot. Bonds5

About 5-fluoro-N-[(Z)-[(5S)-5-[3-(4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-2-methylcyclohex-2-en-1-ylidene]amino]-1H-indole-2-carboxamide

5-fluoro-N-[(Z)-[(5S)-5-[3-(4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-2-methylcyclohex-2-en-1-ylidene]amino]-1H-indole-2-carboxamide (PubChem CID 16762767) has the molecular formula C27H27FN4O3 and a molecular weight of 474.54 g/mol. Its IUPAC name is 5-fluoro-N-[(Z)-[(5S)-5-[3-(4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-2-methylcyclohex-2-en-1-ylidene]amino]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-fluoro-N-[(Z)-[(5S)-5-[3-(4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-2-methylcyclohex-2-en-1-ylidene]amino]-1H-indole-2-carboxamide
PubChem CID16762767
Molecular FormulaC27H27FN4O3
Molecular Weight474.54 g/mol
Exact Mass474.21
IUPAC Name5-fluoro-N-[(Z)-[(5S)-5-[3-(4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-2-methylcyclohex-2-en-1-ylidene]amino]-1H-indole-2-carboxamide
SMILESCOc1ccc(C2=NOC(C)([C@H]3CC=C(C)/C(=N\NC(=O)c4cc5cc(F)ccc5[nH]4)C3)C2)cc1
InChIInChI=1S/C27H27FN4O3/c1-16-4-7-19(27(2)15-25(32-35-27)17-5-9-21(34-3)10-6-17)14-23(16)30-31-26(33)24-13-18-12-20(28)8-11-22(18)29-24/h4-6,8-13,19,29H,7,14-15H2,1-3H3,(H,31,33)/b30-23-/t19-,27?/m0/s1
InChIKeyKTLIHWUTBYFXDM-CYPITKKESA-N
XLogP5.34
TPSA88.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.54
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[(Z)-[(5S)-5-[3-(4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-2-methylcyclohex-2-en-1-ylidene]amino]-1H-indole-2-carboxamide?
The IUPAC name of 5-fluoro-N-[(Z)-[(5S)-5-[3-(4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-2-methylcyclohex-2-en-1-ylidene]amino]-1H-indole-2-carboxamide (CID 16762767) is 5-fluoro-N-[(Z)-[(5S)-5-[3-(4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-2-methylcyclohex-2-en-1-ylidene]amino]-1H-indole-2-carboxamide.
What is the SMILES notation for 5-fluoro-N-[(Z)-[(5S)-5-[3-(4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-2-methylcyclohex-2-en-1-ylidene]amino]-1H-indole-2-carboxamide?
The canonical SMILES for 5-fluoro-N-[(Z)-[(5S)-5-[3-(4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-2-methylcyclohex-2-en-1-ylidene]amino]-1H-indole-2-carboxamide is COc1ccc(C2=NOC(C)([C@H]3CC=C(C)/C(=N\NC(=O)c4cc5cc(F)ccc5[nH]4)C3)C2)cc1.
What is the InChIKey of 5-fluoro-N-[(Z)-[(5S)-5-[3-(4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-2-methylcyclohex-2-en-1-ylidene]amino]-1H-indole-2-carboxamide?
The InChIKey is KTLIHWUTBYFXDM-CYPITKKESA-N. The full InChI is InChI=1S/C27H27FN4O3/c1-16-4-7-19(27(2)15-25(32-35-27)17-5-9-21(34-3)10-6-17)14-23(16)30-31-26(33)24-13-18-12-20(28)8-11-22(18)29-24/h4-6,8-13,19,29H,7,14-15H2,1-3H3,(H,31,33)/b30-23-/t19-,27?/m0/s1.
What are the key properties of 5-fluoro-N-[(Z)-[(5S)-5-[3-(4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-2-methylcyclohex-2-en-1-ylidene]amino]-1H-indole-2-carboxamide?
5-fluoro-N-[(Z)-[(5S)-5-[3-(4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-2-methylcyclohex-2-en-1-ylidene]amino]-1H-indole-2-carboxamide has a molecular weight of 474.54 g/mol, XLogP of 5.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[(Z)-[(5S)-5-[3-(4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-2-methylcyclohex-2-en-1-ylidene]amino]-1H-indole-2-carboxamide is sourced from PubChem (CID 16762767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).