1-[2-(4-chlorophenyl)ethyl]-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpyrrole-3-carboxamide

C23H23ClN2O3 — CID 3853408

IUPAC1-[2-(4-chlorophenyl)ethyl]-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpyrrole-3-carboxamide
SMILESCc1c(C(N)=O)cc(-c2ccc3c(c2)OCCCO3)n1CCc1ccc(Cl)cc1
InChIInChI=1S/C23H23ClN2O3/c1-15-19(23(25)27)14-20(26(15)10-9-16-3-6-18(24)7-4-16)17-5-8-21-22(13-17)29-12-2-11-28-21/h3-8,13-14H,2,9-12H2,1H3,(H2,25,27)
InChIKeyZDLYUEVUTWMHQZ-UHFFFAOYSA-N
MW410.90 g/mol
LogP4.62
Rot. Bonds5

About 1-[2-(4-chlorophenyl)ethyl]-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpyrrole-3-carboxamide

1-[2-(4-chlorophenyl)ethyl]-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpyrrole-3-carboxamide (PubChem CID 3853408) has the molecular formula C23H23ClN2O3 and a molecular weight of 410.90 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)ethyl]-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpyrrole-3-carboxamide.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)ethyl]-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpyrrole-3-carboxamide
PubChem CID3853408
Molecular FormulaC23H23ClN2O3
Molecular Weight410.90 g/mol
Exact Mass410.14
IUPAC Name1-[2-(4-chlorophenyl)ethyl]-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpyrrole-3-carboxamide
SMILESCc1c(C(N)=O)cc(-c2ccc3c(c2)OCCCO3)n1CCc1ccc(Cl)cc1
InChIInChI=1S/C23H23ClN2O3/c1-15-19(23(25)27)14-20(26(15)10-9-16-3-6-18(24)7-4-16)17-5-8-21-22(13-17)29-12-2-11-28-21/h3-8,13-14H,2,9-12H2,1H3,(H2,25,27)
InChIKeyZDLYUEVUTWMHQZ-UHFFFAOYSA-N
XLogP4.62
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.90
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-1-propylpyrrole-3-carboxamide
CID 3853405
5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-1-(2-morpholin-4-ylethyl)pyrrole-3-carboxamide
CID 3853401
1-[2-(4-chlorophenyl)ethyl]-2-methyl-5-phenylpyrrole-3-carboxamide
CID 3351123
2-methyl-1-[2-(4-methylphenyl)ethyl]-5-(4-phenylphenyl)pyrrole-3-carboxamide
CID 3860213
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1-propan-2-ylpyrrole-3-carboxamide
CID 3845012
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-1-(2-phenylethyl)pyrrole-3-carboxamide
CID 3729915
1-[2-(4-chlorophenyl)ethyl]-5-(2,5-dimethoxyphenyl)-2-methylpyrrole-3-carboxamide
CID 3825508
1-[2-(3-chlorophenyl)ethyl]-5-(4-cyanophenyl)-2-methylpyrrole-3-carboxamide
CID 3811310
1-[2-(3-chlorophenyl)ethyl]-5-[4-(diethylamino)phenyl]-2-methylpyrrole-3-carboxamide
CID 3807697
1-[2-(3-chlorophenyl)ethyl]-2-methyl-5-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 3710804
5-(3,4-difluorophenyl)-1,2-dimethylpyrrole-3-carboxamide
CID 116828486
1-[(3,4-difluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carboxamide
CID 3804741

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpyrrole-3-carboxamide?
The IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpyrrole-3-carboxamide (CID 3853408) is 1-[2-(4-chlorophenyl)ethyl]-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpyrrole-3-carboxamide.
What is the SMILES notation for 1-[2-(4-chlorophenyl)ethyl]-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpyrrole-3-carboxamide?
The canonical SMILES for 1-[2-(4-chlorophenyl)ethyl]-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpyrrole-3-carboxamide is Cc1c(C(N)=O)cc(-c2ccc3c(c2)OCCCO3)n1CCc1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)ethyl]-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpyrrole-3-carboxamide?
The InChIKey is ZDLYUEVUTWMHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O3/c1-15-19(23(25)27)14-20(26(15)10-9-16-3-6-18(24)7-4-16)17-5-8-21-22(13-17)29-12-2-11-28-21/h3-8,13-14H,2,9-12H2,1H3,(H2,25,27).
What are the key properties of 1-[2-(4-chlorophenyl)ethyl]-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpyrrole-3-carboxamide?
1-[2-(4-chlorophenyl)ethyl]-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpyrrole-3-carboxamide has a molecular weight of 410.90 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)ethyl]-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpyrrole-3-carboxamide is sourced from PubChem (CID 3853408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).