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

C23H33N3O3S — CID 92691366

IUPACN-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(5-pyrrolidin-1-ylsulfonylindol-1-yl)propanamide
SMILESC[C@@H]1[C@H](C)CCC[C@H]1NC(=O)CCn1ccc2cc(S(=O)(=O)N3CCCC3)ccc21
InChIInChI=1S/C23H33N3O3S/c1-17-6-5-7-21(18(17)2)24-23(27)11-15-25-14-10-19-16-20(8-9-22(19)25)30(28,29)26-12-3-4-13-26/h8-10,14,16-18,21H,3-7,11-13,15H2,1-2H3,(H,24,27)/t17-,18-,21-/m1/s1
InChIKeyZAAGKHQMZFXWJY-DBXWQHBBSA-N
MW431.60 g/mol
LogP3.76
Rot. Bonds6

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

N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(5-pyrrolidin-1-ylsulfonylindol-1-yl)propanamide (PubChem CID 92691366) has the molecular formula C23H33N3O3S and a molecular weight of 431.60 g/mol. Its IUPAC name is N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(5-pyrrolidin-1-ylsulfonylindol-1-yl)propanamide.

Molecular Properties

Compound NameN-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(5-pyrrolidin-1-ylsulfonylindol-1-yl)propanamide
PubChem CID92691366
Molecular FormulaC23H33N3O3S
Molecular Weight431.60 g/mol
Exact Mass431.22
IUPAC NameN-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(5-pyrrolidin-1-ylsulfonylindol-1-yl)propanamide
SMILESC[C@@H]1[C@H](C)CCC[C@H]1NC(=O)CCn1ccc2cc(S(=O)(=O)N3CCCC3)ccc21
InChIInChI=1S/C23H33N3O3S/c1-17-6-5-7-21(18(17)2)24-23(27)11-15-25-14-10-19-16-20(8-9-22(19)25)30(28,29)26-12-3-4-13-26/h8-10,14,16-18,21H,3-7,11-13,15H2,1-2H3,(H,24,27)/t17-,18-,21-/m1/s1
InChIKeyZAAGKHQMZFXWJY-DBXWQHBBSA-N
XLogP3.76
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.60
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[5-(4-methylpiperidin-1-yl)sulfonylindol-1-yl]propanamide
CID 92691357
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-[(4-methoxyphenyl)methyl]-3-(5-pyrrolidin-1-ylsulfonylindol-1-yl)propanamide
CID 24789970
2-[5-(azepan-1-ylsulfonyl)indol-1-yl]-N-cyclopropylacetamide
CID 20918962
N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)acetamide
CID 129376552
N-(2,3-dimethylcyclohexyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 3518682
N-[(2R)-4-phenylbutan-2-yl]-3-(5-pyrrolidin-1-ylsulfonylindol-1-yl)propanamide
CID 92691371
2-chloro-N-(2,3-dimethylcyclohexyl)-5-piperidin-1-ylsulfonylbenzamide
CID 25162143
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 41166521

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(5-pyrrolidin-1-ylsulfonylindol-1-yl)propanamide?
The IUPAC name of N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(5-pyrrolidin-1-ylsulfonylindol-1-yl)propanamide (CID 92691366) is N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(5-pyrrolidin-1-ylsulfonylindol-1-yl)propanamide.
What is the SMILES notation for N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(5-pyrrolidin-1-ylsulfonylindol-1-yl)propanamide?
The canonical SMILES for N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(5-pyrrolidin-1-ylsulfonylindol-1-yl)propanamide is C[C@@H]1[C@H](C)CCC[C@H]1NC(=O)CCn1ccc2cc(S(=O)(=O)N3CCCC3)ccc21.
What is the InChIKey of N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(5-pyrrolidin-1-ylsulfonylindol-1-yl)propanamide?
The InChIKey is ZAAGKHQMZFXWJY-DBXWQHBBSA-N. The full InChI is InChI=1S/C23H33N3O3S/c1-17-6-5-7-21(18(17)2)24-23(27)11-15-25-14-10-19-16-20(8-9-22(19)25)30(28,29)26-12-3-4-13-26/h8-10,14,16-18,21H,3-7,11-13,15H2,1-2H3,(H,24,27)/t17-,18-,21-/m1/s1.
What are the key properties of N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(5-pyrrolidin-1-ylsulfonylindol-1-yl)propanamide?
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(5-pyrrolidin-1-ylsulfonylindol-1-yl)propanamide has a molecular weight of 431.60 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(5-pyrrolidin-1-ylsulfonylindol-1-yl)propanamide is sourced from PubChem (CID 92691366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).