(3aR,7aR)-N-[2-(2-methylpropoxy)phenyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide

C19H28N2O2 — CID 100705765

IUPAC(3aR,7aR)-N-[2-(2-methylpropoxy)phenyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide
SMILESCC(C)COc1ccccc1NC(=O)N1CC[C@H]2CCCC[C@H]21
InChIInChI=1S/C19H28N2O2/c1-14(2)13-23-18-10-6-4-8-16(18)20-19(22)21-12-11-15-7-3-5-9-17(15)21/h4,6,8,10,14-15,17H,3,5,7,9,11-13H2,1-2H3,(H,20,22)/t15-,17-/m1/s1
InChIKeyWWTZMMZYXMCSBJ-NVXWUHKLSA-N
MW316.44 g/mol
LogP4.52
Rot. Bonds4

About (3aR,7aR)-N-[2-(2-methylpropoxy)phenyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide

(3aR,7aR)-N-[2-(2-methylpropoxy)phenyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide (PubChem CID 100705765) has the molecular formula C19H28N2O2 and a molecular weight of 316.44 g/mol. Its IUPAC name is (3aR,7aR)-N-[2-(2-methylpropoxy)phenyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide.

Molecular Properties

Compound Name(3aR,7aR)-N-[2-(2-methylpropoxy)phenyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide
PubChem CID100705765
Molecular FormulaC19H28N2O2
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC Name(3aR,7aR)-N-[2-(2-methylpropoxy)phenyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide
SMILESCC(C)COc1ccccc1NC(=O)N1CC[C@H]2CCCC[C@H]21
InChIInChI=1S/C19H28N2O2/c1-14(2)13-23-18-10-6-4-8-16(18)20-19(22)21-12-11-15-7-3-5-9-17(15)21/h4,6,8,10,14-15,17H,3,5,7,9,11-13H2,1-2H3,(H,20,22)/t15-,17-/m1/s1
InChIKeyWWTZMMZYXMCSBJ-NVXWUHKLSA-N
XLogP4.52
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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(4aS,8aS)-N-(2-ethoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
CID 51944761
(2S)-2-benzyl-N-[2-(2-methylpropoxy)phenyl]-3-oxopiperazine-1-carboxamide
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CID 54864910
(3aS,6aS)-N-[2-(2-phenoxyethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide
CID 118778108
N-(2-ethoxyphenyl)-2-ethylpiperidine-1-carboxamide
CID 6468578
(2R)-N-[2-(2-methylpropoxy)phenyl]pyrrolidine-2-carboxamide
CID 93360502
3-N-ethyl-1-N-[2-(2-methylpropoxy)phenyl]azetidine-1,3-dicarboxamide
CID 71858402
(4aR,8aR)-N-[2-(2-phenylethoxy)phenyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxamide
CID 52501869
(4aR,8aS)-N-[2-(2-phenylethoxy)phenyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxamide
CID 52501868
4-amino-N-[2-(2-methylpropoxy)phenyl]cyclohexane-1-carboxamide
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N,N'-bis[2-(2-methylpropoxy)phenyl]hexanediamide
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Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-N-[2-(2-methylpropoxy)phenyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide?
The IUPAC name of (3aR,7aR)-N-[2-(2-methylpropoxy)phenyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide (CID 100705765) is (3aR,7aR)-N-[2-(2-methylpropoxy)phenyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide.
What is the SMILES notation for (3aR,7aR)-N-[2-(2-methylpropoxy)phenyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide?
The canonical SMILES for (3aR,7aR)-N-[2-(2-methylpropoxy)phenyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide is CC(C)COc1ccccc1NC(=O)N1CC[C@H]2CCCC[C@H]21.
What is the InChIKey of (3aR,7aR)-N-[2-(2-methylpropoxy)phenyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide?
The InChIKey is WWTZMMZYXMCSBJ-NVXWUHKLSA-N. The full InChI is InChI=1S/C19H28N2O2/c1-14(2)13-23-18-10-6-4-8-16(18)20-19(22)21-12-11-15-7-3-5-9-17(15)21/h4,6,8,10,14-15,17H,3,5,7,9,11-13H2,1-2H3,(H,20,22)/t15-,17-/m1/s1.
What are the key properties of (3aR,7aR)-N-[2-(2-methylpropoxy)phenyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide?
(3aR,7aR)-N-[2-(2-methylpropoxy)phenyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide has a molecular weight of 316.44 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-N-[2-(2-methylpropoxy)phenyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide is sourced from PubChem (CID 100705765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).