4-methoxy-1-(2-methyl-3-oxoprop-2-enyl)-3-[3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)hexyl]-3H-indol-2-one;1,1,1-trifluoro-3-methylheptane

C34H44F3N3O4 — CID 176975355

IUPAC4-methoxy-1-(2-methyl-3-oxoprop-2-enyl)-3-[3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)hexyl]-3H-indol-2-one;1,1,1-trifluoro-3-methylheptane
SMILESCCCC(CCC1C(=O)N(CC(C)=C=O)c2cccc(OC)c21)Oc1cnc2[nH]ccc2c1.CCCCC(C)CC(F)(F)F
InChIInChI=1S/C26H29N3O4.C8H15F3/c1-4-6-19(33-20-13-18-11-12-27-25(18)28-14-20)9-10-21-24-22(7-5-8-23(24)32-3)29(26(21)31)15-17(2)16-30;1-3-4-5-7(2)6-8(9,10)11/h5,7-8,11-14,19,21H,4,6,9-10,15H2,1-3H3,(H,27,28);7H,3-6H2,1-2H3
InChIKeyGTKNHULZTLOTIG-UHFFFAOYSA-N
MW615.74 g/mol
LogP8.57
Rot. Bonds14

About 4-methoxy-1-(2-methyl-3-oxoprop-2-enyl)-3-[3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)hexyl]-3H-indol-2-one;1,1,1-trifluoro-3-methylheptane

4-methoxy-1-(2-methyl-3-oxoprop-2-enyl)-3-[3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)hexyl]-3H-indol-2-one;1,1,1-trifluoro-3-methylheptane (PubChem CID 176975355) has the molecular formula C34H44F3N3O4 and a molecular weight of 615.74 g/mol. Its IUPAC name is 4-methoxy-1-(2-methyl-3-oxoprop-2-enyl)-3-[3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)hexyl]-3H-indol-2-one;1,1,1-trifluoro-3-methylheptane.

Molecular Properties

Compound Name4-methoxy-1-(2-methyl-3-oxoprop-2-enyl)-3-[3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)hexyl]-3H-indol-2-one;1,1,1-trifluoro-3-methylheptane
PubChem CID176975355
Molecular FormulaC34H44F3N3O4
Molecular Weight615.74 g/mol
Exact Mass615.33
IUPAC Name4-methoxy-1-(2-methyl-3-oxoprop-2-enyl)-3-[3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)hexyl]-3H-indol-2-one;1,1,1-trifluoro-3-methylheptane
SMILESCCCC(CCC1C(=O)N(CC(C)=C=O)c2cccc(OC)c21)Oc1cnc2[nH]ccc2c1.CCCCC(C)CC(F)(F)F
InChIInChI=1S/C26H29N3O4.C8H15F3/c1-4-6-19(33-20-13-18-11-12-27-25(18)28-14-20)9-10-21-24-22(7-5-8-23(24)32-3)29(26(21)31)15-17(2)16-30;1-3-4-5-7(2)6-8(9,10)11/h5,7-8,11-14,19,21H,4,6,9-10,15H2,1-3H3,(H,27,28);7H,3-6H2,1-2H3
InChIKeyGTKNHULZTLOTIG-UHFFFAOYSA-N
XLogP8.57
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.74
LogP ≤ 58.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-(2-methyl-3-oxoprop-2-enyl)-3-[3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)hexyl]-3H-indol-2-one;1,1,1-trifluoro-3-methylheptane?
The IUPAC name of 4-methoxy-1-(2-methyl-3-oxoprop-2-enyl)-3-[3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)hexyl]-3H-indol-2-one;1,1,1-trifluoro-3-methylheptane (CID 176975355) is 4-methoxy-1-(2-methyl-3-oxoprop-2-enyl)-3-[3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)hexyl]-3H-indol-2-one;1,1,1-trifluoro-3-methylheptane.
What is the SMILES notation for 4-methoxy-1-(2-methyl-3-oxoprop-2-enyl)-3-[3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)hexyl]-3H-indol-2-one;1,1,1-trifluoro-3-methylheptane?
The canonical SMILES for 4-methoxy-1-(2-methyl-3-oxoprop-2-enyl)-3-[3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)hexyl]-3H-indol-2-one;1,1,1-trifluoro-3-methylheptane is CCCC(CCC1C(=O)N(CC(C)=C=O)c2cccc(OC)c21)Oc1cnc2[nH]ccc2c1.CCCCC(C)CC(F)(F)F.
What is the InChIKey of 4-methoxy-1-(2-methyl-3-oxoprop-2-enyl)-3-[3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)hexyl]-3H-indol-2-one;1,1,1-trifluoro-3-methylheptane?
The InChIKey is GTKNHULZTLOTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4.C8H15F3/c1-4-6-19(33-20-13-18-11-12-27-25(18)28-14-20)9-10-21-24-22(7-5-8-23(24)32-3)29(26(21)31)15-17(2)16-30;1-3-4-5-7(2)6-8(9,10)11/h5,7-8,11-14,19,21H,4,6,9-10,15H2,1-3H3,(H,27,28);7H,3-6H2,1-2H3.
What are the key properties of 4-methoxy-1-(2-methyl-3-oxoprop-2-enyl)-3-[3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)hexyl]-3H-indol-2-one;1,1,1-trifluoro-3-methylheptane?
4-methoxy-1-(2-methyl-3-oxoprop-2-enyl)-3-[3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)hexyl]-3H-indol-2-one;1,1,1-trifluoro-3-methylheptane has a molecular weight of 615.74 g/mol, XLogP of 8.57, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-(2-methyl-3-oxoprop-2-enyl)-3-[3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)hexyl]-3H-indol-2-one;1,1,1-trifluoro-3-methylheptane is sourced from PubChem (CID 176975355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).