N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide

C21H31N3O2 — CID 119870937

IUPACN-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESCOc1ccccc1N1CCC(CNC(=O)C2CC3CCCCC3N2)C1
InChIInChI=1S/C21H31N3O2/c1-26-20-9-5-4-8-19(20)24-11-10-15(14-24)13-22-21(25)18-12-16-6-2-3-7-17(16)23-18/h4-5,8-9,15-18,23H,2-3,6-7,10-14H2,1H3,(H,22,25)
InChIKeyZTRZCJYIUTZYTR-UHFFFAOYSA-N
MW357.50 g/mol
LogP2.56
Rot. Bonds5

About N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide

N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (PubChem CID 119870937) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
PubChem CID119870937
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC NameN-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESCOc1ccccc1N1CCC(CNC(=O)C2CC3CCCCC3N2)C1
InChIInChI=1S/C21H31N3O2/c1-26-20-9-5-4-8-19(20)24-11-10-15(14-24)13-22-21(25)18-12-16-6-2-3-7-17(16)23-18/h4-5,8-9,15-18,23H,2-3,6-7,10-14H2,1H3,(H,22,25)
InChIKeyZTRZCJYIUTZYTR-UHFFFAOYSA-N
XLogP2.56
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,2R,4S)-N-[[(3S)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 98731066
3-amino-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119870931
cis-(1R,3S)-3-amino-N-[[(3R)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]cyclopentane-1-carboxamide
CID 125135335
N-[(2-methoxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 24708482
N-[(1-benzylpiperidin-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119864183
2-amino-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylpropanamide
CID 119870921
(3S)-N-[[(3S)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 52511476
N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-4-(methylamino)butanamide
CID 119870925
1-[[(3R)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[(2R)-3-methylbutan-2-yl]urea
CID 95141065
4-amino-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]pentanamide;dihydrochloride
CID 120565194
3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methylcarbamoylamino]-N-propan-2-ylcyclohexane-1-carboxamide
CID 86962830
2,5-dimethoxy-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]benzamide
CID 47091619

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The IUPAC name of N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (CID 119870937) is N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.
What is the SMILES notation for N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The canonical SMILES for N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is COc1ccccc1N1CCC(CNC(=O)C2CC3CCCCC3N2)C1.
What is the InChIKey of N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The InChIKey is ZTRZCJYIUTZYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2/c1-26-20-9-5-4-8-19(20)24-11-10-15(14-24)13-22-21(25)18-12-16-6-2-3-7-17(16)23-18/h4-5,8-9,15-18,23H,2-3,6-7,10-14H2,1H3,(H,22,25).
What are the key properties of N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide has a molecular weight of 357.50 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is sourced from PubChem (CID 119870937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).