1-[(4-chlorophenyl)methyl]-2,3-dimethyl-N-(3-morpholin-4-ylpropyl)indole-5-carboxamide

C25H30ClN3O2 — CID 20940258

IUPAC1-[(4-chlorophenyl)methyl]-2,3-dimethyl-N-(3-morpholin-4-ylpropyl)indole-5-carboxamide
SMILESCc1c(C)n(Cc2ccc(Cl)cc2)c2ccc(C(=O)NCCCN3CCOCC3)cc12
InChIInChI=1S/C25H30ClN3O2/c1-18-19(2)29(17-20-4-7-22(26)8-5-20)24-9-6-21(16-23(18)24)25(30)27-10-3-11-28-12-14-31-15-13-28/h4-9,16H,3,10-15,17H2,1-2H3,(H,27,30)
InChIKeyDOPMQQZDOUWYCE-UHFFFAOYSA-N
MW439.99 g/mol
LogP4.41
Rot. Bonds7

About 1-[(4-chlorophenyl)methyl]-2,3-dimethyl-N-(3-morpholin-4-ylpropyl)indole-5-carboxamide

1-[(4-chlorophenyl)methyl]-2,3-dimethyl-N-(3-morpholin-4-ylpropyl)indole-5-carboxamide (PubChem CID 20940258) has the molecular formula C25H30ClN3O2 and a molecular weight of 439.99 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-2,3-dimethyl-N-(3-morpholin-4-ylpropyl)indole-5-carboxamide.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-2,3-dimethyl-N-(3-morpholin-4-ylpropyl)indole-5-carboxamide
PubChem CID20940258
Molecular FormulaC25H30ClN3O2
Molecular Weight439.99 g/mol
Exact Mass439.20
IUPAC Name1-[(4-chlorophenyl)methyl]-2,3-dimethyl-N-(3-morpholin-4-ylpropyl)indole-5-carboxamide
SMILESCc1c(C)n(Cc2ccc(Cl)cc2)c2ccc(C(=O)NCCCN3CCOCC3)cc12
InChIInChI=1S/C25H30ClN3O2/c1-18-19(2)29(17-20-4-7-22(26)8-5-20)24-9-6-21(16-23(18)24)25(30)27-10-3-11-28-12-14-31-15-13-28/h4-9,16H,3,10-15,17H2,1-2H3,(H,27,30)
InChIKeyDOPMQQZDOUWYCE-UHFFFAOYSA-N
XLogP4.41
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.99
LogP ≤ 54.41
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-[(4-chlorophenyl)methyl]-2,3-dimethyl-N-(3-morpholin-4-ylpropyl)indole-5-carboxamide?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-2,3-dimethyl-N-(3-morpholin-4-ylpropyl)indole-5-carboxamide (CID 20940258) is 1-[(4-chlorophenyl)methyl]-2,3-dimethyl-N-(3-morpholin-4-ylpropyl)indole-5-carboxamide.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-2,3-dimethyl-N-(3-morpholin-4-ylpropyl)indole-5-carboxamide?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-2,3-dimethyl-N-(3-morpholin-4-ylpropyl)indole-5-carboxamide is Cc1c(C)n(Cc2ccc(Cl)cc2)c2ccc(C(=O)NCCCN3CCOCC3)cc12.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-2,3-dimethyl-N-(3-morpholin-4-ylpropyl)indole-5-carboxamide?
The InChIKey is DOPMQQZDOUWYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O2/c1-18-19(2)29(17-20-4-7-22(26)8-5-20)24-9-6-21(16-23(18)24)25(30)27-10-3-11-28-12-14-31-15-13-28/h4-9,16H,3,10-15,17H2,1-2H3,(H,27,30).
What are the key properties of 1-[(4-chlorophenyl)methyl]-2,3-dimethyl-N-(3-morpholin-4-ylpropyl)indole-5-carboxamide?
1-[(4-chlorophenyl)methyl]-2,3-dimethyl-N-(3-morpholin-4-ylpropyl)indole-5-carboxamide has a molecular weight of 439.99 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-2,3-dimethyl-N-(3-morpholin-4-ylpropyl)indole-5-carboxamide is sourced from PubChem (CID 20940258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).