3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N,N-dimethyl-1H-indole-2-carboxamide

C22H25ClN2O2 — CID 118406919

IUPAC3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N,N-dimethyl-1H-indole-2-carboxamide
SMILESCc1cc(OCCCc2c(C(=O)N(C)C)[nH]c3ccccc23)cc(C)c1Cl
InChIInChI=1S/C22H25ClN2O2/c1-14-12-16(13-15(2)20(14)23)27-11-7-9-18-17-8-5-6-10-19(17)24-21(18)22(26)25(3)4/h5-6,8,10,12-13,24H,7,9,11H2,1-4H3
InChIKeyFDSDCGIERHRZKS-UHFFFAOYSA-N
MW384.91 g/mol
LogP5.15
Rot. Bonds6

About 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N,N-dimethyl-1H-indole-2-carboxamide

3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N,N-dimethyl-1H-indole-2-carboxamide (PubChem CID 118406919) has the molecular formula C22H25ClN2O2 and a molecular weight of 384.91 g/mol. Its IUPAC name is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N,N-dimethyl-1H-indole-2-carboxamide.

Molecular Properties

Compound Name3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N,N-dimethyl-1H-indole-2-carboxamide
PubChem CID118406919
Molecular FormulaC22H25ClN2O2
Molecular Weight384.91 g/mol
Exact Mass384.16
IUPAC Name3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N,N-dimethyl-1H-indole-2-carboxamide
SMILESCc1cc(OCCCc2c(C(=O)N(C)C)[nH]c3ccccc23)cc(C)c1Cl
InChIInChI=1S/C22H25ClN2O2/c1-14-12-16(13-15(2)20(14)23)27-11-7-9-18-17-8-5-6-10-19(17)24-21(18)22(26)25(3)4/h5-6,8,10,12-13,24H,7,9,11H2,1-4H3
InChIKeyFDSDCGIERHRZKS-UHFFFAOYSA-N
XLogP5.15
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.91
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N,N-dimethyl-1H-indole-2-carboxamide?
The IUPAC name of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N,N-dimethyl-1H-indole-2-carboxamide (CID 118406919) is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N,N-dimethyl-1H-indole-2-carboxamide.
What is the SMILES notation for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N,N-dimethyl-1H-indole-2-carboxamide?
The canonical SMILES for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N,N-dimethyl-1H-indole-2-carboxamide is Cc1cc(OCCCc2c(C(=O)N(C)C)[nH]c3ccccc23)cc(C)c1Cl.
What is the InChIKey of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N,N-dimethyl-1H-indole-2-carboxamide?
The InChIKey is FDSDCGIERHRZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O2/c1-14-12-16(13-15(2)20(14)23)27-11-7-9-18-17-8-5-6-10-19(17)24-21(18)22(26)25(3)4/h5-6,8,10,12-13,24H,7,9,11H2,1-4H3.
What are the key properties of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N,N-dimethyl-1H-indole-2-carboxamide?
3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N,N-dimethyl-1H-indole-2-carboxamide has a molecular weight of 384.91 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N,N-dimethyl-1H-indole-2-carboxamide is sourced from PubChem (CID 118406919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).