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

C22H31N3O3S — CID 92505046

IUPACN-[(1S,2R)-2-methylcyclohexyl]-3-(5-pyrrolidin-1-ylsulfonylindol-1-yl)propanamide
SMILESC[C@@H]1CCCC[C@@H]1NC(=O)CCn1ccc2cc(S(=O)(=O)N3CCCC3)ccc21
InChIInChI=1S/C22H31N3O3S/c1-17-6-2-3-7-20(17)23-22(26)11-15-24-14-10-18-16-19(8-9-21(18)24)29(27,28)25-12-4-5-13-25/h8-10,14,16-17,20H,2-7,11-13,15H2,1H3,(H,23,26)/t17-,20+/m1/s1
InChIKeyCZPSTNVWNRKCJZ-XLIONFOSSA-N
MW417.58 g/mol
LogP3.51
Rot. Bonds6

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

N-[(1S,2R)-2-methylcyclohexyl]-3-(5-pyrrolidin-1-ylsulfonylindol-1-yl)propanamide (PubChem CID 92505046) has the molecular formula C22H31N3O3S and a molecular weight of 417.58 g/mol. Its IUPAC name is N-[(1S,2R)-2-methylcyclohexyl]-3-(5-pyrrolidin-1-ylsulfonylindol-1-yl)propanamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-methylcyclohexyl]-3-(5-pyrrolidin-1-ylsulfonylindol-1-yl)propanamide
PubChem CID92505046
Molecular FormulaC22H31N3O3S
Molecular Weight417.58 g/mol
Exact Mass417.21
IUPAC NameN-[(1S,2R)-2-methylcyclohexyl]-3-(5-pyrrolidin-1-ylsulfonylindol-1-yl)propanamide
SMILESC[C@@H]1CCCC[C@@H]1NC(=O)CCn1ccc2cc(S(=O)(=O)N3CCCC3)ccc21
InChIInChI=1S/C22H31N3O3S/c1-17-6-2-3-7-20(17)23-22(26)11-15-24-14-10-18-16-19(8-9-21(18)24)29(27,28)25-12-4-5-13-25/h8-10,14,16-17,20H,2-7,11-13,15H2,1H3,(H,23,26)/t17-,20+/m1/s1
InChIKeyCZPSTNVWNRKCJZ-XLIONFOSSA-N
XLogP3.51
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 53.51
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
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CID 92691357
N-cyclohexyl-3-(5-pyrrolidin-1-ylsulfonylindol-1-yl)propanamide
CID 46278693
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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
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CID 43008041
N-[(2R)-4-phenylbutan-2-yl]-3-(5-pyrrolidin-1-ylsulfonylindol-1-yl)propanamide
CID 92691371
3-[5-(azepan-1-ylsulfonyl)indol-1-yl]-N-[2-(4-chlorophenyl)ethyl]propanamide
CID 46278529
3-[5-(azepan-1-ylsulfonyl)indol-1-yl]-N-[(3-methoxyphenyl)methyl]propanamide
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2-(5-piperidin-1-ylsulfonylindol-1-yl)acetic acid
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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-methylcyclohexyl]-3-(5-pyrrolidin-1-ylsulfonylindol-1-yl)propanamide?
The IUPAC name of N-[(1S,2R)-2-methylcyclohexyl]-3-(5-pyrrolidin-1-ylsulfonylindol-1-yl)propanamide (CID 92505046) is N-[(1S,2R)-2-methylcyclohexyl]-3-(5-pyrrolidin-1-ylsulfonylindol-1-yl)propanamide.
What is the SMILES notation for N-[(1S,2R)-2-methylcyclohexyl]-3-(5-pyrrolidin-1-ylsulfonylindol-1-yl)propanamide?
The canonical SMILES for N-[(1S,2R)-2-methylcyclohexyl]-3-(5-pyrrolidin-1-ylsulfonylindol-1-yl)propanamide is C[C@@H]1CCCC[C@@H]1NC(=O)CCn1ccc2cc(S(=O)(=O)N3CCCC3)ccc21.
What is the InChIKey of N-[(1S,2R)-2-methylcyclohexyl]-3-(5-pyrrolidin-1-ylsulfonylindol-1-yl)propanamide?
The InChIKey is CZPSTNVWNRKCJZ-XLIONFOSSA-N. The full InChI is InChI=1S/C22H31N3O3S/c1-17-6-2-3-7-20(17)23-22(26)11-15-24-14-10-18-16-19(8-9-21(18)24)29(27,28)25-12-4-5-13-25/h8-10,14,16-17,20H,2-7,11-13,15H2,1H3,(H,23,26)/t17-,20+/m1/s1.
What are the key properties of N-[(1S,2R)-2-methylcyclohexyl]-3-(5-pyrrolidin-1-ylsulfonylindol-1-yl)propanamide?
N-[(1S,2R)-2-methylcyclohexyl]-3-(5-pyrrolidin-1-ylsulfonylindol-1-yl)propanamide has a molecular weight of 417.58 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-methylcyclohexyl]-3-(5-pyrrolidin-1-ylsulfonylindol-1-yl)propanamide is sourced from PubChem (CID 92505046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).