3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide

C26H30N4O3 — CID 58694201

IUPAC3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
SMILESCCn1c(-c2cccc(C(=O)NCCCN3CCOCC3)c2)c(C#N)c2ccc(OC)cc21
InChIInChI=1S/C26H30N4O3/c1-3-30-24-17-21(32-2)8-9-22(24)23(18-27)25(30)19-6-4-7-20(16-19)26(31)28-10-5-11-29-12-14-33-15-13-29/h4,6-9,16-17H,3,5,10-15H2,1-2H3,(H,28,31)
InChIKeyKXMGOMMYIBGGQR-UHFFFAOYSA-N
MW446.55 g/mol
LogP3.66
Rot. Bonds8

About 3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide

3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide (PubChem CID 58694201) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is 3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide.

Molecular Properties

Compound Name3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
PubChem CID58694201
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC Name3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
SMILESCCn1c(-c2cccc(C(=O)NCCCN3CCOCC3)c2)c(C#N)c2ccc(OC)cc21
InChIInChI=1S/C26H30N4O3/c1-3-30-24-17-21(32-2)8-9-22(24)23(18-27)25(30)19-6-4-7-20(16-19)26(31)28-10-5-11-29-12-14-33-15-13-29/h4,6-9,16-17H,3,5,10-15H2,1-2H3,(H,28,31)
InChIKeyKXMGOMMYIBGGQR-UHFFFAOYSA-N
XLogP3.66
TPSA79.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide?
The IUPAC name of 3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide (CID 58694201) is 3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide.
What is the SMILES notation for 3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide?
The canonical SMILES for 3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide is CCn1c(-c2cccc(C(=O)NCCCN3CCOCC3)c2)c(C#N)c2ccc(OC)cc21.
What is the InChIKey of 3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide?
The InChIKey is KXMGOMMYIBGGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-3-30-24-17-21(32-2)8-9-22(24)23(18-27)25(30)19-6-4-7-20(16-19)26(31)28-10-5-11-29-12-14-33-15-13-29/h4,6-9,16-17H,3,5,10-15H2,1-2H3,(H,28,31).
What are the key properties of 3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide?
3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide has a molecular weight of 446.55 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide is sourced from PubChem (CID 58694201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).