(2S,3aR,7aS)-1-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

C19H27N3O3 — CID 124820080

IUPAC(2S,3aR,7aS)-1-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESCOc1ccccc1CNC(=O)CN1[C@H](C(N)=O)C[C@H]2CCCC[C@@H]21
InChIInChI=1S/C19H27N3O3/c1-25-17-9-5-3-7-14(17)11-21-18(23)12-22-15-8-4-2-6-13(15)10-16(22)19(20)24/h3,5,7,9,13,15-16H,2,4,6,8,10-12H2,1H3,(H2,20,24)(H,21,23)/t13-,15+,16+/m1/s1
InChIKeyUEEHUFJKXWNCFK-KBMXLJTQSA-N
MW345.44 g/mol
LogP1.43
Rot. Bonds6

About (2S,3aR,7aS)-1-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

(2S,3aR,7aS)-1-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (PubChem CID 124820080) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is (2S,3aR,7aS)-1-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.

Molecular Properties

Compound Name(2S,3aR,7aS)-1-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
PubChem CID124820080
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name(2S,3aR,7aS)-1-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESCOc1ccccc1CNC(=O)CN1[C@H](C(N)=O)C[C@H]2CCCC[C@@H]21
InChIInChI=1S/C19H27N3O3/c1-25-17-9-5-3-7-14(17)11-21-18(23)12-22-15-8-4-2-6-13(15)10-16(22)19(20)24/h3,5,7,9,13,15-16H,2,4,6,8,10-12H2,1H3,(H2,20,24)(H,21,23)/t13-,15+,16+/m1/s1
InChIKeyUEEHUFJKXWNCFK-KBMXLJTQSA-N
XLogP1.43
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3aR,7aR)-1-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125143906
2-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 171704523
(2S,3aR,7aR)-1-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125144172
2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 2677102
N-[(2-methoxyphenyl)methyl]-2-pyrrolidin-1-ylacetamide
CID 8901770
2-(2-formylpiperidin-1-yl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 62654429
2-(azocan-1-yl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 51170947
2-[2-(1,3-dioxolan-2-yl)piperidin-1-yl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 56500927
2-(4-fluoropiperidin-1-yl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 171701323
(2S,3aS,7aR)-1-[2-(cycloheptylamino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 124786470
N-[(2-methoxyphenyl)methyl]-2-[(3S)-3-methylpiperidin-1-yl]acetamide
CID 8903458
methyl (2S,3aS,7aS)-1-[2-(2-carbamoylanilino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 52501599

Frequently Asked Questions

What is the IUPAC name of (2S,3aR,7aS)-1-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The IUPAC name of (2S,3aR,7aS)-1-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (CID 124820080) is (2S,3aR,7aS)-1-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.
What is the SMILES notation for (2S,3aR,7aS)-1-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The canonical SMILES for (2S,3aR,7aS)-1-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is COc1ccccc1CNC(=O)CN1[C@H](C(N)=O)C[C@H]2CCCC[C@@H]21.
What is the InChIKey of (2S,3aR,7aS)-1-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The InChIKey is UEEHUFJKXWNCFK-KBMXLJTQSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-25-17-9-5-3-7-14(17)11-21-18(23)12-22-15-8-4-2-6-13(15)10-16(22)19(20)24/h3,5,7,9,13,15-16H,2,4,6,8,10-12H2,1H3,(H2,20,24)(H,21,23)/t13-,15+,16+/m1/s1.
What are the key properties of (2S,3aR,7aS)-1-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
(2S,3aR,7aS)-1-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide has a molecular weight of 345.44 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,7aS)-1-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is sourced from PubChem (CID 124820080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).