1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(5-hydroxy-1H-indol-3-yl)propan-1-one;1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-[5-(hydroxymethyl)-1H-indol-3-yl]propan-1-one;3-[5-(hydroxymethyl)-1H-indol-3-yl]propanoic acid

C53H67N5O7 — CID 159740745

IUPAC1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(5-hydroxy-1H-indol-3-yl)propan-1-one;1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-[5-(hydroxymethyl)-1H-indol-3-yl]propan-1-one;3-[5-(hydroxymethyl)-1H-indol-3-yl]propanoic acid
SMILESO=C(CCc1c[nH]c2ccc(CO)cc12)N1CCCC2CCCCC21.O=C(CCc1c[nH]c2ccc(O)cc12)N1CCCC2CCCCC21.O=C(O)CCc1c[nH]c2ccc(CO)cc12
InChIInChI=1S/C21H28N2O2.C20H26N2O2.C12H13NO3/c24-14-15-7-9-19-18(12-15)17(13-22-19)8-10-21(25)23-11-3-5-16-4-1-2-6-20(16)23;23-16-8-9-18-17(12-16)15(13-21-18)7-10-20(24)22-11-3-5-14-4-1-2-6-19(14)22;14-7-8-1-3-11-10(5-8)9(6-13-11)2-4-12(15)16/h7,9,12-13,16,20,22,24H,1-6,8,10-11,14H2;8-9,12-14,19,21,23H,1-7,10-11H2;1,3,5-6,13-14H,2,4,7H2,(H,15,16)
InChIKeyNCKQJACJFVATAH-UHFFFAOYSA-N
MW886.15 g/mol
LogP9.44
Rot. Bonds11

About 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(5-hydroxy-1H-indol-3-yl)propan-1-one;1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-[5-(hydroxymethyl)-1H-indol-3-yl]propan-1-one;3-[5-(hydroxymethyl)-1H-indol-3-yl]propanoic acid

1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(5-hydroxy-1H-indol-3-yl)propan-1-one;1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-[5-(hydroxymethyl)-1H-indol-3-yl]propan-1-one;3-[5-(hydroxymethyl)-1H-indol-3-yl]propanoic acid (PubChem CID 159740745) has the molecular formula C53H67N5O7 and a molecular weight of 886.15 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(5-hydroxy-1H-indol-3-yl)propan-1-one;1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-[5-(hydroxymethyl)-1H-indol-3-yl]propan-1-one;3-[5-(hydroxymethyl)-1H-indol-3-yl]propanoic acid.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(5-hydroxy-1H-indol-3-yl)propan-1-one;1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-[5-(hydroxymethyl)-1H-indol-3-yl]propan-1-one;3-[5-(hydroxymethyl)-1H-indol-3-yl]propanoic acid
PubChem CID159740745
Molecular FormulaC53H67N5O7
Molecular Weight886.15 g/mol
Exact Mass885.50
IUPAC Name1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(5-hydroxy-1H-indol-3-yl)propan-1-one;1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-[5-(hydroxymethyl)-1H-indol-3-yl]propan-1-one;3-[5-(hydroxymethyl)-1H-indol-3-yl]propanoic acid
SMILESO=C(CCc1c[nH]c2ccc(CO)cc12)N1CCCC2CCCCC21.O=C(CCc1c[nH]c2ccc(O)cc12)N1CCCC2CCCCC21.O=C(O)CCc1c[nH]c2ccc(CO)cc12
InChIInChI=1S/C21H28N2O2.C20H26N2O2.C12H13NO3/c24-14-15-7-9-19-18(12-15)17(13-22-19)8-10-21(25)23-11-3-5-16-4-1-2-6-20(16)23;23-16-8-9-18-17(12-16)15(13-21-18)7-10-20(24)22-11-3-5-14-4-1-2-6-19(14)22;14-7-8-1-3-11-10(5-8)9(6-13-11)2-4-12(15)16/h7,9,12-13,16,20,22,24H,1-6,8,10-11,14H2;8-9,12-14,19,21,23H,1-7,10-11H2;1,3,5-6,13-14H,2,4,7H2,(H,15,16)
InChIKeyNCKQJACJFVATAH-UHFFFAOYSA-N
XLogP9.44
TPSA185.98 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500886.15
LogP ≤ 59.44
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Analyze 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(5-hydroxy-1H-indol-3-yl)propan-1-one;1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-[5-(hydroxymethyl)-1H-indol-3-yl]propan-1-one;3-[5-(hydroxymethyl)-1H-indol-3-yl]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexanamide
CID 11713155
c[L-mTyr-D-pro-L-Phe-D-trp]
CID 44583376
c[L-Phe-D-pro-L-mTyr-D-trp]
CID 44583386
H-Tyr(2,6-diMe)-DL-Tic-Trp-OH
CID 76316988
N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-8-(1,2,3,4-tetrahydroacridin-9-ylamino)octanamide
CID 155565422
H-Trp-Lys-Trp-Tyr-Gly-Trp-Phe-OH
CID 24824379
5-hydroxy-N-[3-(1H-indol-3-yl)propanoyl]-L-tryptophan
CID 7097018
H-Trp-Val-Lys-Val-Trp-Lys-Tyr-Thr-Trp-OH
CID 44572850
(2S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 53305457
3-[[3-[bis(5-hydroxy-1H-indol-3-yl)methyl]phenyl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol
CID 57326886
Cyclo(5-hydroxytryptophyl-5-hydroxytryptophyl)
CID 195820
(2S)-N-[4-[bis[4-[[(2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-3-pyridin-2-ylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-3-pyridin-2-ylpropanamide;2,2,2-trifluoroacetic acid
CID 20779526

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(5-hydroxy-1H-indol-3-yl)propan-1-one;1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-[5-(hydroxymethyl)-1H-indol-3-yl]propan-1-one;3-[5-(hydroxymethyl)-1H-indol-3-yl]propanoic acid?
The IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(5-hydroxy-1H-indol-3-yl)propan-1-one;1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-[5-(hydroxymethyl)-1H-indol-3-yl]propan-1-one;3-[5-(hydroxymethyl)-1H-indol-3-yl]propanoic acid (CID 159740745) is 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(5-hydroxy-1H-indol-3-yl)propan-1-one;1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-[5-(hydroxymethyl)-1H-indol-3-yl]propan-1-one;3-[5-(hydroxymethyl)-1H-indol-3-yl]propanoic acid.
What is the SMILES notation for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(5-hydroxy-1H-indol-3-yl)propan-1-one;1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-[5-(hydroxymethyl)-1H-indol-3-yl]propan-1-one;3-[5-(hydroxymethyl)-1H-indol-3-yl]propanoic acid?
The canonical SMILES for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(5-hydroxy-1H-indol-3-yl)propan-1-one;1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-[5-(hydroxymethyl)-1H-indol-3-yl]propan-1-one;3-[5-(hydroxymethyl)-1H-indol-3-yl]propanoic acid is O=C(CCc1c[nH]c2ccc(CO)cc12)N1CCCC2CCCCC21.O=C(CCc1c[nH]c2ccc(O)cc12)N1CCCC2CCCCC21.O=C(O)CCc1c[nH]c2ccc(CO)cc12.
What is the InChIKey of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(5-hydroxy-1H-indol-3-yl)propan-1-one;1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-[5-(hydroxymethyl)-1H-indol-3-yl]propan-1-one;3-[5-(hydroxymethyl)-1H-indol-3-yl]propanoic acid?
The InChIKey is NCKQJACJFVATAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2.C20H26N2O2.C12H13NO3/c24-14-15-7-9-19-18(12-15)17(13-22-19)8-10-21(25)23-11-3-5-16-4-1-2-6-20(16)23;23-16-8-9-18-17(12-16)15(13-21-18)7-10-20(24)22-11-3-5-14-4-1-2-6-19(14)22;14-7-8-1-3-11-10(5-8)9(6-13-11)2-4-12(15)16/h7,9,12-13,16,20,22,24H,1-6,8,10-11,14H2;8-9,12-14,19,21,23H,1-7,10-11H2;1,3,5-6,13-14H,2,4,7H2,(H,15,16).
What are the key properties of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(5-hydroxy-1H-indol-3-yl)propan-1-one;1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-[5-(hydroxymethyl)-1H-indol-3-yl]propan-1-one;3-[5-(hydroxymethyl)-1H-indol-3-yl]propanoic acid?
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(5-hydroxy-1H-indol-3-yl)propan-1-one;1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-[5-(hydroxymethyl)-1H-indol-3-yl]propan-1-one;3-[5-(hydroxymethyl)-1H-indol-3-yl]propanoic acid has a molecular weight of 886.15 g/mol, XLogP of 9.44, 11 rotatable bonds, 7 hydrogen bond donors, and 6 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-(5-hydroxy-1H-indol-3-yl)propan-1-one;1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-[5-(hydroxymethyl)-1H-indol-3-yl]propan-1-one;3-[5-(hydroxymethyl)-1H-indol-3-yl]propanoic acid is sourced from PubChem (CID 159740745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).