(3R)-N-[(2-ethoxyphenyl)methyl]-1-(1-ethylindol-5-yl)sulfonylpiperidine-3-carboxamide

C25H31N3O4S — CID 92751320

IUPAC(3R)-N-[(2-ethoxyphenyl)methyl]-1-(1-ethylindol-5-yl)sulfonylpiperidine-3-carboxamide
SMILESCCOc1ccccc1CNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc3c(ccn3CC)c2)C1
InChIInChI=1S/C25H31N3O4S/c1-3-27-15-13-19-16-22(11-12-23(19)27)33(30,31)28-14-7-9-21(18-28)25(29)26-17-20-8-5-6-10-24(20)32-4-2/h5-6,8,10-13,15-16,21H,3-4,7,9,14,17-18H2,1-2H3,(H,26,29)/t21-/m1/s1
InChIKeyVRZQPAKRCMRAPQ-OAQYLSRUSA-N
MW469.61 g/mol
LogP3.78
Rot. Bonds8

About (3R)-N-[(2-ethoxyphenyl)methyl]-1-(1-ethylindol-5-yl)sulfonylpiperidine-3-carboxamide

(3R)-N-[(2-ethoxyphenyl)methyl]-1-(1-ethylindol-5-yl)sulfonylpiperidine-3-carboxamide (PubChem CID 92751320) has the molecular formula C25H31N3O4S and a molecular weight of 469.61 g/mol. Its IUPAC name is (3R)-N-[(2-ethoxyphenyl)methyl]-1-(1-ethylindol-5-yl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(2-ethoxyphenyl)methyl]-1-(1-ethylindol-5-yl)sulfonylpiperidine-3-carboxamide
PubChem CID92751320
Molecular FormulaC25H31N3O4S
Molecular Weight469.61 g/mol
Exact Mass469.20
IUPAC Name(3R)-N-[(2-ethoxyphenyl)methyl]-1-(1-ethylindol-5-yl)sulfonylpiperidine-3-carboxamide
SMILESCCOc1ccccc1CNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc3c(ccn3CC)c2)C1
InChIInChI=1S/C25H31N3O4S/c1-3-27-15-13-19-16-22(11-12-23(19)27)33(30,31)28-14-7-9-21(18-28)25(29)26-17-20-8-5-6-10-24(20)32-4-2/h5-6,8,10-13,15-16,21H,3-4,7,9,14,17-18H2,1-2H3,(H,26,29)/t21-/m1/s1
InChIKeyVRZQPAKRCMRAPQ-OAQYLSRUSA-N
XLogP3.78
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-[(2,3-dimethoxyphenyl)methyl]-1-(1-ethylindol-5-yl)sulfonylpiperidine-3-carboxamide
CID 92751327
(3R)-N-[(2,5-dimethoxyphenyl)methyl]-1-(1-ethylindol-5-yl)sulfonylpiperidine-3-carboxamide
CID 92751328
(3S)-N-(3-ethoxypropyl)-1-(1-ethylindol-5-yl)sulfonylpiperidine-3-carboxamide
CID 92726167
1-(1-ethylindol-5-yl)sulfonyl-N-[(5-methylfuran-2-yl)methyl]piperidine-3-carboxamide
CID 20966237
(3S)-1-(1-ethylindol-5-yl)sulfonyl-N-(3-methoxypropyl)piperidine-3-carboxamide
CID 92751303
1-(1-ethylindol-5-yl)sulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]piperidine-3-carboxamide
CID 20966244
(3R)-1-(1-ethylindol-5-yl)sulfonyl-N-(2-piperidin-1-ylethyl)piperidine-3-carboxamide
CID 92751290
(3R)-1-(1-ethylindol-5-yl)sulfonyl-N-[3-(4-ethylpiperazin-1-yl)propyl]piperidine-3-carboxamide
CID 92751316
(3R)-1-(1-ethylindol-5-yl)sulfonyl-N-[2-(4-methylphenyl)ethyl]piperidine-3-carboxamide
CID 92751286
1-(1-ethylindol-5-yl)sulfonyl-N-(2-thiophen-2-ylethyl)piperidine-3-carboxamide
CID 46349864
[(3R)-1-(1-ethylindol-5-yl)sulfonylpiperidin-3-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
CID 93306232
(3R)-1-(benzenesulfonyl)-N-[3-(2-ethoxyphenyl)propyl]piperidine-3-carboxamide
CID 100659406

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2-ethoxyphenyl)methyl]-1-(1-ethylindol-5-yl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3R)-N-[(2-ethoxyphenyl)methyl]-1-(1-ethylindol-5-yl)sulfonylpiperidine-3-carboxamide (CID 92751320) is (3R)-N-[(2-ethoxyphenyl)methyl]-1-(1-ethylindol-5-yl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(2-ethoxyphenyl)methyl]-1-(1-ethylindol-5-yl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[(2-ethoxyphenyl)methyl]-1-(1-ethylindol-5-yl)sulfonylpiperidine-3-carboxamide is CCOc1ccccc1CNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc3c(ccn3CC)c2)C1.
What is the InChIKey of (3R)-N-[(2-ethoxyphenyl)methyl]-1-(1-ethylindol-5-yl)sulfonylpiperidine-3-carboxamide?
The InChIKey is VRZQPAKRCMRAPQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H31N3O4S/c1-3-27-15-13-19-16-22(11-12-23(19)27)33(30,31)28-14-7-9-21(18-28)25(29)26-17-20-8-5-6-10-24(20)32-4-2/h5-6,8,10-13,15-16,21H,3-4,7,9,14,17-18H2,1-2H3,(H,26,29)/t21-/m1/s1.
What are the key properties of (3R)-N-[(2-ethoxyphenyl)methyl]-1-(1-ethylindol-5-yl)sulfonylpiperidine-3-carboxamide?
(3R)-N-[(2-ethoxyphenyl)methyl]-1-(1-ethylindol-5-yl)sulfonylpiperidine-3-carboxamide has a molecular weight of 469.61 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(2-ethoxyphenyl)methyl]-1-(1-ethylindol-5-yl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 92751320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).