N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(5-pyrrolidin-1-ylsulfonylindol-1-yl)acetamide

C22H31N3O3S — CID 98472786

IUPACN-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(5-pyrrolidin-1-ylsulfonylindol-1-yl)acetamide
SMILESC[C@H]1[C@H](C)CCC[C@H]1NC(=O)Cn1ccc2cc(S(=O)(=O)N3CCCC3)ccc21
InChIInChI=1S/C22H31N3O3S/c1-16-6-5-7-20(17(16)2)23-22(26)15-24-13-10-18-14-19(8-9-21(18)24)29(27,28)25-11-3-4-12-25/h8-10,13-14,16-17,20H,3-7,11-12,15H2,1-2H3,(H,23,26)/t16-,17+,20-/m1/s1
InChIKeyQYZKFPLLQMXMKZ-FUHIMQAGSA-N
MW417.58 g/mol
LogP3.37
Rot. Bonds5

About N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(5-pyrrolidin-1-ylsulfonylindol-1-yl)acetamide

N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(5-pyrrolidin-1-ylsulfonylindol-1-yl)acetamide (PubChem CID 98472786) has the molecular formula C22H31N3O3S and a molecular weight of 417.58 g/mol. Its IUPAC name is N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(5-pyrrolidin-1-ylsulfonylindol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(5-pyrrolidin-1-ylsulfonylindol-1-yl)acetamide
PubChem CID98472786
Molecular FormulaC22H31N3O3S
Molecular Weight417.58 g/mol
Exact Mass417.21
IUPAC NameN-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(5-pyrrolidin-1-ylsulfonylindol-1-yl)acetamide
SMILESC[C@H]1[C@H](C)CCC[C@H]1NC(=O)Cn1ccc2cc(S(=O)(=O)N3CCCC3)ccc21
InChIInChI=1S/C22H31N3O3S/c1-16-6-5-7-20(17(16)2)23-22(26)15-24-13-10-18-14-19(8-9-21(18)24)29(27,28)25-11-3-4-12-25/h8-10,13-14,16-17,20H,3-7,11-12,15H2,1-2H3,(H,23,26)/t16-,17+,20-/m1/s1
InChIKeyQYZKFPLLQMXMKZ-FUHIMQAGSA-N
XLogP3.37
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(5-pyrrolidin-1-ylsulfonylindol-1-yl)propanamide
CID 92691366
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[5-(4-methylpiperidin-1-yl)sulfonylindol-1-yl]propanamide
CID 92691357
2-[5-(azepan-1-ylsulfonyl)indol-1-yl]-N-cyclopropylacetamide
CID 20918962
N-[(1S,2R)-2-methylcyclohexyl]-3-(5-pyrrolidin-1-ylsulfonylindol-1-yl)propanamide
CID 92505046
N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)acetamide
CID 129376552
2-(5-pyrrolidin-1-ylsulfonylindol-1-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 20918800
2-[5-(azepan-1-ylsulfonyl)indol-1-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 20918968
2-(5-piperidin-1-ylsulfonylindol-1-yl)acetic acid
CID 20888287
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzoxazin-4-yl)acetamide
CID 98471530
N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzoxazin-4-yl)acetamide
CID 98471531
N-(2,3-dimethylcyclohexyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 3518682
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11932643

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(5-pyrrolidin-1-ylsulfonylindol-1-yl)acetamide?
The IUPAC name of N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(5-pyrrolidin-1-ylsulfonylindol-1-yl)acetamide (CID 98472786) is N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(5-pyrrolidin-1-ylsulfonylindol-1-yl)acetamide.
What is the SMILES notation for N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(5-pyrrolidin-1-ylsulfonylindol-1-yl)acetamide?
The canonical SMILES for N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(5-pyrrolidin-1-ylsulfonylindol-1-yl)acetamide is C[C@H]1[C@H](C)CCC[C@H]1NC(=O)Cn1ccc2cc(S(=O)(=O)N3CCCC3)ccc21.
What is the InChIKey of N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(5-pyrrolidin-1-ylsulfonylindol-1-yl)acetamide?
The InChIKey is QYZKFPLLQMXMKZ-FUHIMQAGSA-N. The full InChI is InChI=1S/C22H31N3O3S/c1-16-6-5-7-20(17(16)2)23-22(26)15-24-13-10-18-14-19(8-9-21(18)24)29(27,28)25-11-3-4-12-25/h8-10,13-14,16-17,20H,3-7,11-12,15H2,1-2H3,(H,23,26)/t16-,17+,20-/m1/s1.
What are the key properties of N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(5-pyrrolidin-1-ylsulfonylindol-1-yl)acetamide?
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(5-pyrrolidin-1-ylsulfonylindol-1-yl)acetamide has a molecular weight of 417.58 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(5-pyrrolidin-1-ylsulfonylindol-1-yl)acetamide is sourced from PubChem (CID 98472786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).