1-benzyl-2,3-dimethyl-N-(3-morpholin-4-ylpropyl)indole-5-carboxamide

C25H31N3O2 — CID 20940135

IUPAC1-benzyl-2,3-dimethyl-N-(3-morpholin-4-ylpropyl)indole-5-carboxamide
SMILESCc1c(C)n(Cc2ccccc2)c2ccc(C(=O)NCCCN3CCOCC3)cc12
InChIInChI=1S/C25H31N3O2/c1-19-20(2)28(18-21-7-4-3-5-8-21)24-10-9-22(17-23(19)24)25(29)26-11-6-12-27-13-15-30-16-14-27/h3-5,7-10,17H,6,11-16,18H2,1-2H3,(H,26,29)
InChIKeyBRKYBGNMHLZFKM-UHFFFAOYSA-N
MW405.54 g/mol
LogP3.76
Rot. Bonds7

About 1-benzyl-2,3-dimethyl-N-(3-morpholin-4-ylpropyl)indole-5-carboxamide

1-benzyl-2,3-dimethyl-N-(3-morpholin-4-ylpropyl)indole-5-carboxamide (PubChem CID 20940135) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is 1-benzyl-2,3-dimethyl-N-(3-morpholin-4-ylpropyl)indole-5-carboxamide.

Molecular Properties

Compound Name1-benzyl-2,3-dimethyl-N-(3-morpholin-4-ylpropyl)indole-5-carboxamide
PubChem CID20940135
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Name1-benzyl-2,3-dimethyl-N-(3-morpholin-4-ylpropyl)indole-5-carboxamide
SMILESCc1c(C)n(Cc2ccccc2)c2ccc(C(=O)NCCCN3CCOCC3)cc12
InChIInChI=1S/C25H31N3O2/c1-19-20(2)28(18-21-7-4-3-5-8-21)24-10-9-22(17-23(19)24)25(29)26-11-6-12-27-13-15-30-16-14-27/h3-5,7-10,17H,6,11-16,18H2,1-2H3,(H,26,29)
InChIKeyBRKYBGNMHLZFKM-UHFFFAOYSA-N
XLogP3.76
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2,3-dimethyl-N-(3-morpholin-4-ylpropyl)indole-5-carboxamide?
The IUPAC name of 1-benzyl-2,3-dimethyl-N-(3-morpholin-4-ylpropyl)indole-5-carboxamide (CID 20940135) is 1-benzyl-2,3-dimethyl-N-(3-morpholin-4-ylpropyl)indole-5-carboxamide.
What is the SMILES notation for 1-benzyl-2,3-dimethyl-N-(3-morpholin-4-ylpropyl)indole-5-carboxamide?
The canonical SMILES for 1-benzyl-2,3-dimethyl-N-(3-morpholin-4-ylpropyl)indole-5-carboxamide is Cc1c(C)n(Cc2ccccc2)c2ccc(C(=O)NCCCN3CCOCC3)cc12.
What is the InChIKey of 1-benzyl-2,3-dimethyl-N-(3-morpholin-4-ylpropyl)indole-5-carboxamide?
The InChIKey is BRKYBGNMHLZFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-19-20(2)28(18-21-7-4-3-5-8-21)24-10-9-22(17-23(19)24)25(29)26-11-6-12-27-13-15-30-16-14-27/h3-5,7-10,17H,6,11-16,18H2,1-2H3,(H,26,29).
What are the key properties of 1-benzyl-2,3-dimethyl-N-(3-morpholin-4-ylpropyl)indole-5-carboxamide?
1-benzyl-2,3-dimethyl-N-(3-morpholin-4-ylpropyl)indole-5-carboxamide has a molecular weight of 405.54 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2,3-dimethyl-N-(3-morpholin-4-ylpropyl)indole-5-carboxamide is sourced from PubChem (CID 20940135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).