5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-(8-phenyl-8-azabicyclo[3.2.1]octan-3-yl)penta-2,4-dienamide

C27H27Cl2N3O2 — CID 91591990

IUPAC5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-(8-phenyl-8-azabicyclo[3.2.1]octan-3-yl)penta-2,4-dienamide
SMILESCOC(=CC=Cc1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)NC1CC2CCC(C1)N2c1ccccc1
InChIInChI=1S/C27H27Cl2N3O2/c1-34-26(9-5-6-18-12-17-13-23(28)24(29)16-25(17)30-18)27(33)31-19-14-21-10-11-22(15-19)32(21)20-7-3-2-4-8-20/h2-9,12-13,16,19,21-22,30H,10-11,14-15H2,1H3,(H,31,33)
InChIKeyRPWJATHGOWNVIP-UHFFFAOYSA-N
MW496.44 g/mol
LogP6.33
Rot. Bonds6

About 5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-(8-phenyl-8-azabicyclo[3.2.1]octan-3-yl)penta-2,4-dienamide

5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-(8-phenyl-8-azabicyclo[3.2.1]octan-3-yl)penta-2,4-dienamide (PubChem CID 91591990) has the molecular formula C27H27Cl2N3O2 and a molecular weight of 496.44 g/mol. Its IUPAC name is 5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-(8-phenyl-8-azabicyclo[3.2.1]octan-3-yl)penta-2,4-dienamide.

Molecular Properties

Compound Name5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-(8-phenyl-8-azabicyclo[3.2.1]octan-3-yl)penta-2,4-dienamide
PubChem CID91591990
Molecular FormulaC27H27Cl2N3O2
Molecular Weight496.44 g/mol
Exact Mass495.15
IUPAC Name5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-(8-phenyl-8-azabicyclo[3.2.1]octan-3-yl)penta-2,4-dienamide
SMILESCOC(=CC=Cc1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)NC1CC2CCC(C1)N2c1ccccc1
InChIInChI=1S/C27H27Cl2N3O2/c1-34-26(9-5-6-18-12-17-13-23(28)24(29)16-25(17)30-18)27(33)31-19-14-21-10-11-22(15-19)32(21)20-7-3-2-4-8-20/h2-9,12-13,16,19,21-22,30H,10-11,14-15H2,1H3,(H,31,33)
InChIKeyRPWJATHGOWNVIP-UHFFFAOYSA-N
XLogP6.33
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.44
LogP ≤ 56.33
H-Bond Donors ≤ 52
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-(8-phenyl-8-azabicyclo[3.2.1]octan-3-yl)penta-2,4-dienamide?
The IUPAC name of 5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-(8-phenyl-8-azabicyclo[3.2.1]octan-3-yl)penta-2,4-dienamide (CID 91591990) is 5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-(8-phenyl-8-azabicyclo[3.2.1]octan-3-yl)penta-2,4-dienamide.
What is the SMILES notation for 5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-(8-phenyl-8-azabicyclo[3.2.1]octan-3-yl)penta-2,4-dienamide?
The canonical SMILES for 5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-(8-phenyl-8-azabicyclo[3.2.1]octan-3-yl)penta-2,4-dienamide is COC(=CC=Cc1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)NC1CC2CCC(C1)N2c1ccccc1.
What is the InChIKey of 5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-(8-phenyl-8-azabicyclo[3.2.1]octan-3-yl)penta-2,4-dienamide?
The InChIKey is RPWJATHGOWNVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2N3O2/c1-34-26(9-5-6-18-12-17-13-23(28)24(29)16-25(17)30-18)27(33)31-19-14-21-10-11-22(15-19)32(21)20-7-3-2-4-8-20/h2-9,12-13,16,19,21-22,30H,10-11,14-15H2,1H3,(H,31,33).
What are the key properties of 5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-(8-phenyl-8-azabicyclo[3.2.1]octan-3-yl)penta-2,4-dienamide?
5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-(8-phenyl-8-azabicyclo[3.2.1]octan-3-yl)penta-2,4-dienamide has a molecular weight of 496.44 g/mol, XLogP of 6.33, 6 rotatable bonds, 2 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-(8-phenyl-8-azabicyclo[3.2.1]octan-3-yl)penta-2,4-dienamide is sourced from PubChem (CID 91591990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).