3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)-2-amino-N-naphthalen-2-ylpropanamide

C21H27N3O — CID 170906421

IUPAC3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)-2-amino-N-naphthalen-2-ylpropanamide
SMILESNC(CC1CNC2CCCCC12)C(=O)Nc1ccc2ccccc2c1
InChIInChI=1S/C21H27N3O/c22-19(12-16-13-23-20-8-4-3-7-18(16)20)21(25)24-17-10-9-14-5-1-2-6-15(14)11-17/h1-2,5-6,9-11,16,18-20,23H,3-4,7-8,12-13,22H2,(H,24,25)
InChIKeyRXOIXHPAUMVQNX-UHFFFAOYSA-N
MW337.47 g/mol
LogP3.27
Rot. Bonds4

About 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)-2-amino-N-naphthalen-2-ylpropanamide

3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)-2-amino-N-naphthalen-2-ylpropanamide (PubChem CID 170906421) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)-2-amino-N-naphthalen-2-ylpropanamide.

Molecular Properties

Compound Name3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)-2-amino-N-naphthalen-2-ylpropanamide
PubChem CID170906421
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC Name3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)-2-amino-N-naphthalen-2-ylpropanamide
SMILESNC(CC1CNC2CCCCC12)C(=O)Nc1ccc2ccccc2c1
InChIInChI=1S/C21H27N3O/c22-19(12-16-13-23-20-8-4-3-7-18(16)20)21(25)24-17-10-9-14-5-1-2-6-15(14)11-17/h1-2,5-6,9-11,16,18-20,23H,3-4,7-8,12-13,22H2,(H,24,25)
InChIKeyRXOIXHPAUMVQNX-UHFFFAOYSA-N
XLogP3.27
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)-2-amino-N-naphthalen-2-ylpropanamide?
The IUPAC name of 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)-2-amino-N-naphthalen-2-ylpropanamide (CID 170906421) is 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)-2-amino-N-naphthalen-2-ylpropanamide.
What is the SMILES notation for 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)-2-amino-N-naphthalen-2-ylpropanamide?
The canonical SMILES for 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)-2-amino-N-naphthalen-2-ylpropanamide is NC(CC1CNC2CCCCC12)C(=O)Nc1ccc2ccccc2c1.
What is the InChIKey of 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)-2-amino-N-naphthalen-2-ylpropanamide?
The InChIKey is RXOIXHPAUMVQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O/c22-19(12-16-13-23-20-8-4-3-7-18(16)20)21(25)24-17-10-9-14-5-1-2-6-15(14)11-17/h1-2,5-6,9-11,16,18-20,23H,3-4,7-8,12-13,22H2,(H,24,25).
What are the key properties of 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)-2-amino-N-naphthalen-2-ylpropanamide?
3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)-2-amino-N-naphthalen-2-ylpropanamide has a molecular weight of 337.47 g/mol, XLogP of 3.27, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)-2-amino-N-naphthalen-2-ylpropanamide is sourced from PubChem (CID 170906421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).