N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide

C21H22N4O3S — CID 36889509

IUPACN-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
SMILESCS(=O)(=O)N1CCc2cc(C(=O)NCc3cccc(Cn4ccnc4)c3)ccc21
InChIInChI=1S/C21H22N4O3S/c1-29(27,28)25-9-7-18-12-19(5-6-20(18)25)21(26)23-13-16-3-2-4-17(11-16)14-24-10-8-22-15-24/h2-6,8,10-12,15H,7,9,13-14H2,1H3,(H,23,26)
InChIKeyAWJLXAWKCALUJB-UHFFFAOYSA-N
MW410.50 g/mol
LogP2.18
Rot. Bonds6

About N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide

N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide (PubChem CID 36889509) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide.

Molecular Properties

Compound NameN-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
PubChem CID36889509
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC NameN-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
SMILESCS(=O)(=O)N1CCc2cc(C(=O)NCc3cccc(Cn4ccnc4)c3)ccc21
InChIInChI=1S/C21H22N4O3S/c1-29(27,28)25-9-7-18-12-19(5-6-20(18)25)21(26)23-13-16-3-2-4-17(11-16)14-24-10-8-22-15-24/h2-6,8,10-12,15H,7,9,13-14H2,1H3,(H,23,26)
InChIKeyAWJLXAWKCALUJB-UHFFFAOYSA-N
XLogP2.18
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-methylsulfonyl-N-[[3-(phenoxymethyl)phenyl]methyl]-2,3-dihydroindole-5-carboxamide
CID 55903614
4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]benzamide
CID 43917919
N-[(3-bromophenyl)methyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 78851863
4-(imidazol-1-ylmethyl)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 43918158
N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43918273
N-(1,3-benzodioxol-5-ylmethyl)-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 5295612
N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-4-[(4-methylpiperidin-1-yl)methyl]benzamide
CID 43918111
N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 37424935
1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[3-(methylsulfonylmethyl)phenyl]urea
CID 86871548
N-[2-(2-methylpropanoylamino)ethyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 43012689
N-[(2,3-dimethoxyphenyl)methyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 55583046
N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2,5-dimethylpyrazole-3-carboxamide
CID 87033969

Frequently Asked Questions

What is the IUPAC name of N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide?
The IUPAC name of N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide (CID 36889509) is N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide.
What is the SMILES notation for N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide?
The canonical SMILES for N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide is CS(=O)(=O)N1CCc2cc(C(=O)NCc3cccc(Cn4ccnc4)c3)ccc21.
What is the InChIKey of N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide?
The InChIKey is AWJLXAWKCALUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-29(27,28)25-9-7-18-12-19(5-6-20(18)25)21(26)23-13-16-3-2-4-17(11-16)14-24-10-8-22-15-24/h2-6,8,10-12,15H,7,9,13-14H2,1H3,(H,23,26).
What are the key properties of N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide?
N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide has a molecular weight of 410.50 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide is sourced from PubChem (CID 36889509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).