1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(4-fluoro-1H-indol-3-yl)propan-1-one;2-[3-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]indol-1-yl]acetic acid;1-[3-(6-fluoro-1H-indol-3-yl)propanoyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one;3-(1H-indol-3-yl)-1-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propan-1-one

C82H102F2N8O7 — CID 158664920

IUPAC1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(4-fluoro-1H-indol-3-yl)propan-1-one;2-[3-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]indol-1-yl]acetic acid;1-[3-(6-fluoro-1H-indol-3-yl)propanoyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one;3-(1H-indol-3-yl)-1-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propan-1-one
SMILESCC1CC2CCCCC2N1C(=O)CCc1c[nH]c2ccccc12.O=C(CCc1c[nH]c2cccc(F)c12)N1CCCC2CCCCC21.O=C(O)Cn1cc(CCC(=O)N2CCCC3CCCCC32)c2ccccc21.O=C1CCN(C(=O)CCc2c[nH]c3cc(F)ccc23)C2CCCCC12
InChIInChI=1S/C22H28N2O3.C20H23FN2O2.C20H25FN2O.C20H26N2O/c25-21(24-13-5-7-16-6-1-3-9-19(16)24)12-11-17-14-23(15-22(26)27)20-10-4-2-8-18(17)20;21-14-6-7-15-13(12-22-17(15)11-14)5-8-20(25)23-10-9-19(24)16-3-1-2-4-18(16)23;21-16-7-3-8-17-20(16)15(13-22-17)10-11-19(24)23-12-4-6-14-5-1-2-9-18(14)23;1-14-12-15-6-2-5-9-19(15)22(14)20(23)11-10-16-13-21-18-8-4-3-7-17(16)18/h2,4,8,10,14,16,19H,1,3,5-7,9,11-13,15H2,(H,26,27);6-7,11-12,16,18,22H,1-5,8-10H2;3,7-8,13-14,18,22H,1-2,4-6,9-12H2;3-4,7-8,13-15,19,21H,2,5-6,9-12H2,1H3
InChIKeyIDFOETCKBZRAJY-UHFFFAOYSA-N
MW1349.76 g/mol
LogP16.14
Rot. Bonds14

About 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(4-fluoro-1H-indol-3-yl)propan-1-one;2-[3-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]indol-1-yl]acetic acid;1-[3-(6-fluoro-1H-indol-3-yl)propanoyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one;3-(1H-indol-3-yl)-1-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propan-1-one

1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(4-fluoro-1H-indol-3-yl)propan-1-one;2-[3-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]indol-1-yl]acetic acid;1-[3-(6-fluoro-1H-indol-3-yl)propanoyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one;3-(1H-indol-3-yl)-1-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propan-1-one (PubChem CID 158664920) has the molecular formula C82H102F2N8O7 and a molecular weight of 1349.76 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(4-fluoro-1H-indol-3-yl)propan-1-one;2-[3-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]indol-1-yl]acetic acid;1-[3-(6-fluoro-1H-indol-3-yl)propanoyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one;3-(1H-indol-3-yl)-1-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(4-fluoro-1H-indol-3-yl)propan-1-one;2-[3-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]indol-1-yl]acetic acid;1-[3-(6-fluoro-1H-indol-3-yl)propanoyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one;3-(1H-indol-3-yl)-1-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propan-1-one
PubChem CID158664920
Molecular FormulaC82H102F2N8O7
Molecular Weight1349.76 g/mol
Exact Mass1348.78
IUPAC Name1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(4-fluoro-1H-indol-3-yl)propan-1-one;2-[3-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]indol-1-yl]acetic acid;1-[3-(6-fluoro-1H-indol-3-yl)propanoyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one;3-(1H-indol-3-yl)-1-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propan-1-one
SMILESCC1CC2CCCCC2N1C(=O)CCc1c[nH]c2ccccc12.O=C(CCc1c[nH]c2cccc(F)c12)N1CCCC2CCCCC21.O=C(O)Cn1cc(CCC(=O)N2CCCC3CCCCC32)c2ccccc21.O=C1CCN(C(=O)CCc2c[nH]c3cc(F)ccc23)C2CCCCC12
InChIInChI=1S/C22H28N2O3.C20H23FN2O2.C20H25FN2O.C20H26N2O/c25-21(24-13-5-7-16-6-1-3-9-19(16)24)12-11-17-14-23(15-22(26)27)20-10-4-2-8-18(17)20;21-14-6-7-15-13(12-22-17(15)11-14)5-8-20(25)23-10-9-19(24)16-3-1-2-4-18(16)23;21-16-7-3-8-17-20(16)15(13-22-17)10-11-19(24)23-12-4-6-14-5-1-2-9-18(14)23;1-14-12-15-6-2-5-9-19(15)22(14)20(23)11-10-16-13-21-18-8-4-3-7-17(16)18/h2,4,8,10,14,16,19H,1,3,5-7,9,11-13,15H2,(H,26,27);6-7,11-12,16,18,22H,1-5,8-10H2;3,7-8,13-14,18,22H,1-2,4-6,9-12H2;3-4,7-8,13-15,19,21H,2,5-6,9-12H2,1H3
InChIKeyIDFOETCKBZRAJY-UHFFFAOYSA-N
XLogP16.14
TPSA187.91 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms99
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001349.76
LogP ≤ 516.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(4-fluoro-1H-indol-3-yl)propan-1-one;2-[3-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]indol-1-yl]acetic acid;1-[3-(6-fluoro-1H-indol-3-yl)propanoyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one;3-(1H-indol-3-yl)-1-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Tryptophyl-arginyl-tryptophyl-tryptophyl-tryptophyl-tryptophanamide
CID 49768327
Pwgf(CH2NH)wwfw
CID 44302261
(3S,12bR)-N-[6-[(2S)-2-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-oxohexyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-3-carboxamide
CID 118736404
(3S,12bR)-N-[6-[[(2S)-1-[[(2S)-1-[(2S,4S)-4-amino-2-carbamoylpyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-3-carboxamide
CID 118736407
lauroyl-Lys-Lys-Trp-Lys-Lys(1)-Lys(2)-Gly-OH.lauroyl-Lys-Lys-Trp-Lys-Lys(3)-(2).lauroyl-Lys-Lys-Trp-Lys-(3).lauroyl-Lys-Lys-Trp-Lys-(1)
CID 168269353
lauroyl-Lys-Trp-Lys-Lys-Lys(1)-Lys(2)-Gly-OH.lauroyl-Lys-Trp-Lys-Lys-Lys(3)-(2).lauroyl-Lys-Trp-Lys-Lys-(3).lauroyl-Lys-Trp-Lys-Lys-(1)
CID 168269807
palmitoyl-Lys-Trp-Lys-Lys-Lys(1)-Lys(2)-Gly-OH.palmitoyl-Lys-Trp-Lys-Lys-Lys(3)-(2).palmitoyl-Lys-Trp-Lys-Lys-(3).palmitoyl-Lys-Trp-Lys-Lys-(1)
CID 168272124
nonanoyl-Lys-Trp-Lys-Lys-Lys(1)-Lys(2)-Gly-OH.nonanoyl-DL-Lys-DL-Trp-DL-Lys-DL-Lys-Lys(3)-(2).nonanoyl-Lys-Trp-Lys-Lys-(1).nonanoyl-Lys-Trp-Lys-Lys-(3)
CID 168273325
octanoyl-Lys-Lys-Trp-Lys-Lys(1)-Lys(2)-Gly-OH.octanoyl-Lys-Lys-Trp-Lys-Lys(3)-(2).octanoyl-Lys-Lys-Trp-Lys-(3).octanoyl-Lys-Lys-Trp-Lys-(1)
CID 168279458
palmitoyl-Lys-Lys-Trp-Lys-Lys(1)-Lys(2)-Gly-OH.palmitoyl-Lys-Lys-Trp-Lys-Lys(3)-(2).palmitoyl-Lys-Lys-Trp-Lys-(3).palmitoyl-Lys-Lys-Trp-Lys-(1)
CID 168294668
2-[[(2S)-2,6-bis[[(2S)-2,6-bis[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[2-(4-phenylphenyl)acetyl]amino]hexanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]acetic acid
CID 168295698
Ilpwkwpwwpwpp-NH2
CID 16197752

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(4-fluoro-1H-indol-3-yl)propan-1-one;2-[3-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]indol-1-yl]acetic acid;1-[3-(6-fluoro-1H-indol-3-yl)propanoyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one;3-(1H-indol-3-yl)-1-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propan-1-one?
The IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(4-fluoro-1H-indol-3-yl)propan-1-one;2-[3-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]indol-1-yl]acetic acid;1-[3-(6-fluoro-1H-indol-3-yl)propanoyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one;3-(1H-indol-3-yl)-1-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propan-1-one (CID 158664920) is 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(4-fluoro-1H-indol-3-yl)propan-1-one;2-[3-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]indol-1-yl]acetic acid;1-[3-(6-fluoro-1H-indol-3-yl)propanoyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one;3-(1H-indol-3-yl)-1-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propan-1-one.
What is the SMILES notation for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(4-fluoro-1H-indol-3-yl)propan-1-one;2-[3-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]indol-1-yl]acetic acid;1-[3-(6-fluoro-1H-indol-3-yl)propanoyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one;3-(1H-indol-3-yl)-1-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propan-1-one?
The canonical SMILES for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(4-fluoro-1H-indol-3-yl)propan-1-one;2-[3-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]indol-1-yl]acetic acid;1-[3-(6-fluoro-1H-indol-3-yl)propanoyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one;3-(1H-indol-3-yl)-1-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propan-1-one is CC1CC2CCCCC2N1C(=O)CCc1c[nH]c2ccccc12.O=C(CCc1c[nH]c2cccc(F)c12)N1CCCC2CCCCC21.O=C(O)Cn1cc(CCC(=O)N2CCCC3CCCCC32)c2ccccc21.O=C1CCN(C(=O)CCc2c[nH]c3cc(F)ccc23)C2CCCCC12.
What is the InChIKey of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(4-fluoro-1H-indol-3-yl)propan-1-one;2-[3-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]indol-1-yl]acetic acid;1-[3-(6-fluoro-1H-indol-3-yl)propanoyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one;3-(1H-indol-3-yl)-1-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propan-1-one?
The InChIKey is IDFOETCKBZRAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3.C20H23FN2O2.C20H25FN2O.C20H26N2O/c25-21(24-13-5-7-16-6-1-3-9-19(16)24)12-11-17-14-23(15-22(26)27)20-10-4-2-8-18(17)20;21-14-6-7-15-13(12-22-17(15)11-14)5-8-20(25)23-10-9-19(24)16-3-1-2-4-18(16)23;21-16-7-3-8-17-20(16)15(13-22-17)10-11-19(24)23-12-4-6-14-5-1-2-9-18(14)23;1-14-12-15-6-2-5-9-19(15)22(14)20(23)11-10-16-13-21-18-8-4-3-7-17(16)18/h2,4,8,10,14,16,19H,1,3,5-7,9,11-13,15H2,(H,26,27);6-7,11-12,16,18,22H,1-5,8-10H2;3,7-8,13-14,18,22H,1-2,4-6,9-12H2;3-4,7-8,13-15,19,21H,2,5-6,9-12H2,1H3.
What are the key properties of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(4-fluoro-1H-indol-3-yl)propan-1-one;2-[3-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]indol-1-yl]acetic acid;1-[3-(6-fluoro-1H-indol-3-yl)propanoyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one;3-(1H-indol-3-yl)-1-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propan-1-one?
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(4-fluoro-1H-indol-3-yl)propan-1-one;2-[3-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]indol-1-yl]acetic acid;1-[3-(6-fluoro-1H-indol-3-yl)propanoyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one;3-(1H-indol-3-yl)-1-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propan-1-one has a molecular weight of 1349.76 g/mol, XLogP of 16.14, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(4-fluoro-1H-indol-3-yl)propan-1-one;2-[3-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]indol-1-yl]acetic acid;1-[3-(6-fluoro-1H-indol-3-yl)propanoyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one;3-(1H-indol-3-yl)-1-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propan-1-one is sourced from PubChem (CID 158664920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).