(2S,3aR,7aS)-1-[(4-carbamoylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

C17H23N3O2 — CID 98731340

IUPAC(2S,3aR,7aS)-1-[(4-carbamoylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESNC(=O)c1ccc(CN2[C@H](C(N)=O)C[C@H]3CCCC[C@@H]32)cc1
InChIInChI=1S/C17H23N3O2/c18-16(21)12-7-5-11(6-8-12)10-20-14-4-2-1-3-13(14)9-15(20)17(19)22/h5-8,13-15H,1-4,9-10H2,(H2,18,21)(H2,19,22)/t13-,14+,15+/m1/s1
InChIKeyPSELJUXINLIIPE-ILXRZTDVSA-N
MW301.39 g/mol
LogP1.40
Rot. Bonds4

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

(2S,3aR,7aS)-1-[(4-carbamoylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (PubChem CID 98731340) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is (2S,3aR,7aS)-1-[(4-carbamoylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.

Molecular Properties

Compound Name(2S,3aR,7aS)-1-[(4-carbamoylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
PubChem CID98731340
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name(2S,3aR,7aS)-1-[(4-carbamoylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESNC(=O)c1ccc(CN2[C@H](C(N)=O)C[C@H]3CCCC[C@@H]32)cc1
InChIInChI=1S/C17H23N3O2/c18-16(21)12-7-5-11(6-8-12)10-20-14-4-2-1-3-13(14)9-15(20)17(19)22/h5-8,13-15H,1-4,9-10H2,(H2,18,21)(H2,19,22)/t13-,14+,15+/m1/s1
InChIKeyPSELJUXINLIIPE-ILXRZTDVSA-N
XLogP1.40
TPSA89.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3aR,7aS)-1-[(4-carbamoylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The IUPAC name of (2S,3aR,7aS)-1-[(4-carbamoylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (CID 98731340) is (2S,3aR,7aS)-1-[(4-carbamoylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.
What is the SMILES notation for (2S,3aR,7aS)-1-[(4-carbamoylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The canonical SMILES for (2S,3aR,7aS)-1-[(4-carbamoylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is NC(=O)c1ccc(CN2[C@H](C(N)=O)C[C@H]3CCCC[C@@H]32)cc1.
What is the InChIKey of (2S,3aR,7aS)-1-[(4-carbamoylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The InChIKey is PSELJUXINLIIPE-ILXRZTDVSA-N. The full InChI is InChI=1S/C17H23N3O2/c18-16(21)12-7-5-11(6-8-12)10-20-14-4-2-1-3-13(14)9-15(20)17(19)22/h5-8,13-15H,1-4,9-10H2,(H2,18,21)(H2,19,22)/t13-,14+,15+/m1/s1.
What are the key properties of (2S,3aR,7aS)-1-[(4-carbamoylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
(2S,3aR,7aS)-1-[(4-carbamoylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide has a molecular weight of 301.39 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,7aS)-1-[(4-carbamoylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is sourced from PubChem (CID 98731340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).