sodium;1-[3-(1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylate;1-[3-(1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid

C48H63N4NaO6 — CID 158979399

IUPACsodium;1-[3-(1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylate;1-[3-(1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid
SMILESCC(C)C(CC(=O)N1CCC(C(=O)O)C2CCCCC21)c1c[nH]c2ccccc12.CC(C)C(CC(=O)N1CCC(C(=O)[O-])C2CCCCC21)c1c[nH]c2ccccc12.[Na+]
InChIInChI=1S/2C24H32N2O3.Na/c2*1-15(2)19(20-14-25-21-9-5-3-7-16(20)21)13-23(27)26-12-11-18(24(28)29)17-8-4-6-10-22(17)26;/h2*3,5,7,9,14-15,17-19,22,25H,4,6,8,10-13H2,1-2H3,(H,28,29);/q;;+1/p-1
InChIKeyHBFXTRCSUADDNX-UHFFFAOYSA-M
MW815.04 g/mol
LogP5.25
Rot. Bonds10

About sodium;1-[3-(1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylate;1-[3-(1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid

sodium;1-[3-(1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylate;1-[3-(1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid (PubChem CID 158979399) has the molecular formula C48H63N4NaO6 and a molecular weight of 815.04 g/mol. Its IUPAC name is sodium;1-[3-(1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylate;1-[3-(1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid.

Molecular Properties

Compound Namesodium;1-[3-(1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylate;1-[3-(1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid
PubChem CID158979399
Molecular FormulaC48H63N4NaO6
Molecular Weight815.04 g/mol
Exact Mass814.46
IUPAC Namesodium;1-[3-(1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylate;1-[3-(1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid
SMILESCC(C)C(CC(=O)N1CCC(C(=O)O)C2CCCCC21)c1c[nH]c2ccccc12.CC(C)C(CC(=O)N1CCC(C(=O)[O-])C2CCCCC21)c1c[nH]c2ccccc12.[Na+]
InChIInChI=1S/2C24H32N2O3.Na/c2*1-15(2)19(20-14-25-21-9-5-3-7-16(20)21)13-23(27)26-12-11-18(24(28)29)17-8-4-6-10-22(17)26;/h2*3,5,7,9,14-15,17-19,22,25H,4,6,8,10-13H2,1-2H3,(H,28,29);/q;;+1/p-1
InChIKeyHBFXTRCSUADDNX-UHFFFAOYSA-M
XLogP5.25
TPSA149.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.04
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze sodium;1-[3-(1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylate;1-[3-(1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid with MolForge

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Related Compounds

3-(1H-indol-3-yl)-4-methyl-1-(4-methyl-3,5,6,7,8,8a-hexahydro-2H-quinolin-1-yl)pentan-1-one
CID 126735106
(3R)-3-(1H-indol-3-yl)-4-methylpentanamide
CID 98241929
1-[3-(4-fluorophenyl)-3-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid
CID 71730475
3-[(2S)-3-methyl-1-nitrobutan-2-yl]-1H-indole
CID 102028785
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(4-fluoro-1H-indol-3-yl)-3-phenylpropan-1-one
CID 141371411
1-(azetidin-1-yl)-2-(1H-indol-3-yl)propan-1-one
CID 67186064
(3R)-3-(1H-indol-3-yl)-2-oxobutanoic acid
CID 118796912
5-cyclohexyl-2-(1H-indol-3-yl)-4-oxopentanoic acid
CID 175403054
3-(1H-indol-3-yl)pentanoic acid
CID 12616752
(3S)-3-(1H-indol-3-yl)pentanoic acid
CID 7446864
(4aS,7aS)-1-acetyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-4-carboxylic acid
CID 167740733
1-(5-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(4-thiophen-2-yl-1H-indol-3-yl)butan-1-one
CID 126735147

Frequently Asked Questions

What is the IUPAC name of sodium;1-[3-(1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylate;1-[3-(1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid?
The IUPAC name of sodium;1-[3-(1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylate;1-[3-(1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid (CID 158979399) is sodium;1-[3-(1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylate;1-[3-(1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid.
What is the SMILES notation for sodium;1-[3-(1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylate;1-[3-(1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid?
The canonical SMILES for sodium;1-[3-(1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylate;1-[3-(1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid is CC(C)C(CC(=O)N1CCC(C(=O)O)C2CCCCC21)c1c[nH]c2ccccc12.CC(C)C(CC(=O)N1CCC(C(=O)[O-])C2CCCCC21)c1c[nH]c2ccccc12.[Na+].
What is the InChIKey of sodium;1-[3-(1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylate;1-[3-(1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid?
The InChIKey is HBFXTRCSUADDNX-UHFFFAOYSA-M. The full InChI is InChI=1S/2C24H32N2O3.Na/c2*1-15(2)19(20-14-25-21-9-5-3-7-16(20)21)13-23(27)26-12-11-18(24(28)29)17-8-4-6-10-22(17)26;/h2*3,5,7,9,14-15,17-19,22,25H,4,6,8,10-13H2,1-2H3,(H,28,29);/q;;+1/p-1.
What are the key properties of sodium;1-[3-(1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylate;1-[3-(1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid?
sodium;1-[3-(1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylate;1-[3-(1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid has a molecular weight of 815.04 g/mol, XLogP of 5.25, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1-[3-(1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylate;1-[3-(1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid is sourced from PubChem (CID 158979399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).