5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl]penta-2,4-dienamide

C23H29Cl2N3O2 — CID 173299083

IUPAC5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl]penta-2,4-dienamide
SMILESCOC(=CC=Cc1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)NCC1CC(C)(C)NC1(C)C
InChIInChI=1S/C23H29Cl2N3O2/c1-22(2)12-15(23(3,4)28-22)13-26-21(29)20(30-5)8-6-7-16-9-14-10-17(24)18(25)11-19(14)27-16/h6-11,15,27-28H,12-13H2,1-5H3,(H,26,29)
InChIKeyUHJHBVCRTWVSSF-UHFFFAOYSA-N
MW450.41 g/mol
LogP5.30
Rot. Bonds6

About 5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl]penta-2,4-dienamide

5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl]penta-2,4-dienamide (PubChem CID 173299083) has the molecular formula C23H29Cl2N3O2 and a molecular weight of 450.41 g/mol. Its IUPAC name is 5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl]penta-2,4-dienamide.

Molecular Properties

Compound Name5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl]penta-2,4-dienamide
PubChem CID173299083
Molecular FormulaC23H29Cl2N3O2
Molecular Weight450.41 g/mol
Exact Mass449.16
IUPAC Name5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl]penta-2,4-dienamide
SMILESCOC(=CC=Cc1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)NCC1CC(C)(C)NC1(C)C
InChIInChI=1S/C23H29Cl2N3O2/c1-22(2)12-15(23(3,4)28-22)13-26-21(29)20(30-5)8-6-7-16-9-14-10-17(24)18(25)11-19(14)27-16/h6-11,15,27-28H,12-13H2,1-5H3,(H,26,29)
InChIKeyUHJHBVCRTWVSSF-UHFFFAOYSA-N
XLogP5.30
TPSA66.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.41
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl]penta-2,4-dienamide?
The IUPAC name of 5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl]penta-2,4-dienamide (CID 173299083) is 5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl]penta-2,4-dienamide.
What is the SMILES notation for 5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl]penta-2,4-dienamide?
The canonical SMILES for 5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl]penta-2,4-dienamide is COC(=CC=Cc1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)NCC1CC(C)(C)NC1(C)C.
What is the InChIKey of 5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl]penta-2,4-dienamide?
The InChIKey is UHJHBVCRTWVSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29Cl2N3O2/c1-22(2)12-15(23(3,4)28-22)13-26-21(29)20(30-5)8-6-7-16-9-14-10-17(24)18(25)11-19(14)27-16/h6-11,15,27-28H,12-13H2,1-5H3,(H,26,29).
What are the key properties of 5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl]penta-2,4-dienamide?
5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl]penta-2,4-dienamide has a molecular weight of 450.41 g/mol, XLogP of 5.30, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl]penta-2,4-dienamide is sourced from PubChem (CID 173299083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).