N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[5-(4-methylpiperidin-1-yl)sulfonylindol-1-yl]propanamide

C25H37N3O3S — CID 92691357

IUPACN-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[5-(4-methylpiperidin-1-yl)sulfonylindol-1-yl]propanamide
SMILESCC1CCN(S(=O)(=O)c2ccc3c(ccn3CCC(=O)N[C@@H]3CCCC(C)[C@@H]3C)c2)CC1
InChIInChI=1S/C25H37N3O3S/c1-18-9-15-28(16-10-18)32(30,31)22-7-8-24-21(17-22)11-13-27(24)14-12-25(29)26-23-6-4-5-19(2)20(23)3/h7-8,11,13,17-20,23H,4-6,9-10,12,14-16H2,1-3H3,(H,26,29)/t19?,20-,23+/m0/s1
InChIKeyLXCZUNSDVFZQQM-AVVPKOCDSA-N
MW459.66 g/mol
LogP4.39
Rot. Bonds6

About N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[5-(4-methylpiperidin-1-yl)sulfonylindol-1-yl]propanamide

N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[5-(4-methylpiperidin-1-yl)sulfonylindol-1-yl]propanamide (PubChem CID 92691357) has the molecular formula C25H37N3O3S and a molecular weight of 459.66 g/mol. Its IUPAC name is N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[5-(4-methylpiperidin-1-yl)sulfonylindol-1-yl]propanamide.

Molecular Properties

Compound NameN-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[5-(4-methylpiperidin-1-yl)sulfonylindol-1-yl]propanamide
PubChem CID92691357
Molecular FormulaC25H37N3O3S
Molecular Weight459.66 g/mol
Exact Mass459.26
IUPAC NameN-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[5-(4-methylpiperidin-1-yl)sulfonylindol-1-yl]propanamide
SMILESCC1CCN(S(=O)(=O)c2ccc3c(ccn3CCC(=O)N[C@@H]3CCCC(C)[C@@H]3C)c2)CC1
InChIInChI=1S/C25H37N3O3S/c1-18-9-15-28(16-10-18)32(30,31)22-7-8-24-21(17-22)11-13-27(24)14-12-25(29)26-23-6-4-5-19(2)20(23)3/h7-8,11,13,17-20,23H,4-6,9-10,12,14-16H2,1-3H3,(H,26,29)/t19?,20-,23+/m0/s1
InChIKeyLXCZUNSDVFZQQM-AVVPKOCDSA-N
XLogP4.39
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.66
LogP ≤ 54.39
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-[(1S,2R)-2-methylcyclohexyl]-3-(5-pyrrolidin-1-ylsulfonylindol-1-yl)propanamide
CID 92505046
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(5-pyrrolidin-1-ylsulfonylindol-1-yl)acetamide
CID 98472786
N-cyclohexyl-3-(5-pyrrolidin-1-ylsulfonylindol-1-yl)propanamide
CID 46278693
3-(5-pyrrolidin-1-ylsulfonylindol-1-yl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 92691365
N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)acetamide
CID 129376552
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-1-naphthalen-2-ylsulfonylpiperidine-4-carboxamide
CID 98701148
N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 98518961
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 41166521
2-[5-(azepan-1-ylsulfonyl)indol-1-yl]-N-cyclopropylacetamide
CID 20918962
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide
CID 11932650
N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-4-carboxamide
CID 98464539

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[5-(4-methylpiperidin-1-yl)sulfonylindol-1-yl]propanamide?
The IUPAC name of N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[5-(4-methylpiperidin-1-yl)sulfonylindol-1-yl]propanamide (CID 92691357) is N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[5-(4-methylpiperidin-1-yl)sulfonylindol-1-yl]propanamide.
What is the SMILES notation for N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[5-(4-methylpiperidin-1-yl)sulfonylindol-1-yl]propanamide?
The canonical SMILES for N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[5-(4-methylpiperidin-1-yl)sulfonylindol-1-yl]propanamide is CC1CCN(S(=O)(=O)c2ccc3c(ccn3CCC(=O)N[C@@H]3CCCC(C)[C@@H]3C)c2)CC1.
What is the InChIKey of N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[5-(4-methylpiperidin-1-yl)sulfonylindol-1-yl]propanamide?
The InChIKey is LXCZUNSDVFZQQM-AVVPKOCDSA-N. The full InChI is InChI=1S/C25H37N3O3S/c1-18-9-15-28(16-10-18)32(30,31)22-7-8-24-21(17-22)11-13-27(24)14-12-25(29)26-23-6-4-5-19(2)20(23)3/h7-8,11,13,17-20,23H,4-6,9-10,12,14-16H2,1-3H3,(H,26,29)/t19?,20-,23+/m0/s1.
What are the key properties of N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[5-(4-methylpiperidin-1-yl)sulfonylindol-1-yl]propanamide?
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[5-(4-methylpiperidin-1-yl)sulfonylindol-1-yl]propanamide has a molecular weight of 459.66 g/mol, XLogP of 4.39, 6 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]-3-[5-(4-methylpiperidin-1-yl)sulfonylindol-1-yl]propanamide is sourced from PubChem (CID 92691357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).