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

C43H54N4O6 — CID 157435569

IUPAC1-[3-(1H-indol-3-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;methyl 1-[3-(1H-indol-3-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)CCc2c[nH]c3ccccc23)C2CCCCC12.O=C(O)C1CCN(C(=O)CCc2c[nH]c3ccccc23)C2CCCCC12
InChIInChI=1S/C22H28N2O3.C21H26N2O3/c1-27-22(26)18-12-13-24(20-9-5-3-7-17(18)20)21(25)11-10-15-14-23-19-8-4-2-6-16(15)19;24-20(10-9-14-13-22-18-7-3-1-5-15(14)18)23-12-11-17(21(25)26)16-6-2-4-8-19(16)23/h2,4,6,8,14,17-18,20,23H,3,5,7,9-13H2,1H3;1,3,5,7,13,16-17,19,22H,2,4,6,8-12H2,(H,25,26)
InChIKeyBRBAUAWZAKLRES-UHFFFAOYSA-N
MW722.93 g/mol
LogP7.27
Rot. Bonds8

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

1-[3-(1H-indol-3-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;methyl 1-[3-(1H-indol-3-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylate (PubChem CID 157435569) has the molecular formula C43H54N4O6 and a molecular weight of 722.93 g/mol. Its IUPAC name is 1-[3-(1H-indol-3-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;methyl 1-[3-(1H-indol-3-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylate.

Molecular Properties

Compound Name1-[3-(1H-indol-3-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;methyl 1-[3-(1H-indol-3-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylate
PubChem CID157435569
Molecular FormulaC43H54N4O6
Molecular Weight722.93 g/mol
Exact Mass722.40
IUPAC Name1-[3-(1H-indol-3-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;methyl 1-[3-(1H-indol-3-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)CCc2c[nH]c3ccccc23)C2CCCCC12.O=C(O)C1CCN(C(=O)CCc2c[nH]c3ccccc23)C2CCCCC12
InChIInChI=1S/C22H28N2O3.C21H26N2O3/c1-27-22(26)18-12-13-24(20-9-5-3-7-17(18)20)21(25)11-10-15-14-23-19-8-4-2-6-16(15)19;24-20(10-9-14-13-22-18-7-3-1-5-15(14)18)23-12-11-17(21(25)26)16-6-2-4-8-19(16)23/h2,4,6,8,14,17-18,20,23H,3,5,7,9-13H2,1H3;1,3,5,7,13,16-17,19,22H,2,4,6,8-12H2,(H,25,26)
InChIKeyBRBAUAWZAKLRES-UHFFFAOYSA-N
XLogP7.27
TPSA135.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.93
LogP ≤ 57.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

Ci-988
CID 108187
3-(1H-indol-3-yl)-N-(3-{methyl[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino}propyl)propanamide
CID 11156231
PD-135118
CID 14802520
Trp-Trp-Trp
CID 44398561
Apicidin F
CID 72945291
NMe-Phe-Lys-Pro-D-Cha-Trp-D-Arg-CO2H
CID 10328378
N-{(S)-2-[(S)-2-(Adamantan-2-yloxycarbonylamino)-3-(1H-indol-3-yl)-2-methyl-propionylamino]-3-phenyl-propyl}-succinamic acid
CID 14802522
4-[(R)-2-[(S)-2-(Adamantan-2-yloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoylamino]-1-phenylethylamino]-4-oxobutyric acid
CID 14802539
4-[[(2R)-2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-3-phenylpropyl]amino]-4-oxobutanoic acid
CID 44354100
DprwFwLL-NH2
CID 44576250
DwFwLL-NH2
CID 44576251
N-{(R)-2-[(S)-2-(Adamantan-2-yloxycarbonylamino)-3-(1H-indol-3-yl)-2-methyl-propionylamino]-3-phenyl-propyl}-succinamic acid
CID 14802521

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1H-indol-3-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;methyl 1-[3-(1H-indol-3-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylate?
The IUPAC name of 1-[3-(1H-indol-3-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;methyl 1-[3-(1H-indol-3-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylate (CID 157435569) is 1-[3-(1H-indol-3-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;methyl 1-[3-(1H-indol-3-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylate.
What is the SMILES notation for 1-[3-(1H-indol-3-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;methyl 1-[3-(1H-indol-3-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylate?
The canonical SMILES for 1-[3-(1H-indol-3-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;methyl 1-[3-(1H-indol-3-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylate is COC(=O)C1CCN(C(=O)CCc2c[nH]c3ccccc23)C2CCCCC12.O=C(O)C1CCN(C(=O)CCc2c[nH]c3ccccc23)C2CCCCC12.
What is the InChIKey of 1-[3-(1H-indol-3-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;methyl 1-[3-(1H-indol-3-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylate?
The InChIKey is BRBAUAWZAKLRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3.C21H26N2O3/c1-27-22(26)18-12-13-24(20-9-5-3-7-17(18)20)21(25)11-10-15-14-23-19-8-4-2-6-16(15)19;24-20(10-9-14-13-22-18-7-3-1-5-15(14)18)23-12-11-17(21(25)26)16-6-2-4-8-19(16)23/h2,4,6,8,14,17-18,20,23H,3,5,7,9-13H2,1H3;1,3,5,7,13,16-17,19,22H,2,4,6,8-12H2,(H,25,26).
What are the key properties of 1-[3-(1H-indol-3-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;methyl 1-[3-(1H-indol-3-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylate?
1-[3-(1H-indol-3-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;methyl 1-[3-(1H-indol-3-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylate has a molecular weight of 722.93 g/mol, XLogP of 7.27, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1H-indol-3-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;methyl 1-[3-(1H-indol-3-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylate is sourced from PubChem (CID 157435569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).