1-[3-(1H-indol-5-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C20H24N2O3 — CID 120513106

IUPAC1-[3-(1H-indol-5-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)C1CC2CCCCC2N1C(=O)CCc1ccc2[nH]ccc2c1
InChIInChI=1S/C20H24N2O3/c23-19(8-6-13-5-7-16-14(11-13)9-10-21-16)22-17-4-2-1-3-15(17)12-18(22)20(24)25/h5,7,9-11,15,17-18,21H,1-4,6,8,12H2,(H,24,25)
InChIKeyRDUOLCYXORMFEA-UHFFFAOYSA-N
MW340.42 g/mol
LogP3.34
Rot. Bonds4

About 1-[3-(1H-indol-5-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-[3-(1H-indol-5-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 120513106) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is 1-[3-(1H-indol-5-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-(1H-indol-5-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID120513106
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name1-[3-(1H-indol-5-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)C1CC2CCCCC2N1C(=O)CCc1ccc2[nH]ccc2c1
InChIInChI=1S/C20H24N2O3/c23-19(8-6-13-5-7-16-14(11-13)9-10-21-16)22-17-4-2-1-3-15(17)12-18(22)20(24)25/h5,7,9-11,15,17-18,21H,1-4,6,8,12H2,(H,24,25)
InChIKeyRDUOLCYXORMFEA-UHFFFAOYSA-N
XLogP3.34
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[3-(1H-indol-5-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid with MolForge

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Related Compounds

(2S,3aS,7aR)-1-(1H-indole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 129465725
1-[3-(1H-indol-5-yl)propanoyl]piperidine-3-carboxylic acid
CID 120512524
(2S,3aS,7aR)-1-[3-(furan-2-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124836421
1-(1H-indole-7-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 84584768
1-[4-(2-phenylethoxy)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119168969
(2S,3aS,7aR)-1-(1H-indole-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125147690
1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-(1H-indol-5-yl)propan-1-one
CID 110023702
(2S,3aR,7aR)-1-(3,3,3-trifluoropropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124833727
(4R)-3-[3-(1H-indol-5-yl)propanoyl]-N,N-dimethyl-1,3-thiazolidine-4-carboxamide
CID 97335240
(2S,3aS,7aR)-1-(3-methylsulfanylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124833787
(3S)-2-[3-(1H-indol-5-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 167919689
ethyl 3-(1H-indol-5-yl)propanoate
CID 73357468

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1H-indol-5-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-[3-(1H-indol-5-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 120513106) is 1-[3-(1H-indol-5-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-[3-(1H-indol-5-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-[3-(1H-indol-5-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is O=C(O)C1CC2CCCCC2N1C(=O)CCc1ccc2[nH]ccc2c1.
What is the InChIKey of 1-[3-(1H-indol-5-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is RDUOLCYXORMFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3/c23-19(8-6-13-5-7-16-14(11-13)9-10-21-16)22-17-4-2-1-3-15(17)12-18(22)20(24)25/h5,7,9-11,15,17-18,21H,1-4,6,8,12H2,(H,24,25).
What are the key properties of 1-[3-(1H-indol-5-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-[3-(1H-indol-5-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 340.42 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1H-indol-5-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 120513106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).