4-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]-4-oxobutanoic acid;1-(5-hydroxy-1H-indol-3-yl)-14-methyl-4-methylidene-9-prop-1-en-2-ylpentadecan-7-one;2-(5-methoxy-1H-indol-3-yl)-N,N-dimethylethanamine;2-(5-methoxy-1H-indol-3-yl)ethanamine;2-(5-methoxy-1H-indol-3-yl)-N-methylethanamine

C78H105N9O9 — CID 159003097

IUPAC4-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]-4-oxobutanoic acid;1-(5-hydroxy-1H-indol-3-yl)-14-methyl-4-methylidene-9-prop-1-en-2-ylpentadecan-7-one;2-(5-methoxy-1H-indol-3-yl)-N,N-dimethylethanamine;2-(5-methoxy-1H-indol-3-yl)ethanamine;2-(5-methoxy-1H-indol-3-yl)-N-methylethanamine
SMILESC=C(CCCc1c[nH]c2ccc(O)cc12)CCC(=O)CC(CCCCC(C)C)C(=C)C.CNCCc1c[nH]c2ccc(OC)cc12.COc1ccc2[nH]cc(CCN(C)C)c2c1.COc1ccc2[nH]cc(CCN)c2c1.O=C(O)CCC(=O)NCCc1c[nH]c2ccc(O)cc12
InChIInChI=1S/C28H41NO2.C14H16N2O4.C13H18N2O.C12H16N2O.C11H14N2O/c1-20(2)9-6-7-11-23(21(3)4)17-25(30)14-13-22(5)10-8-12-24-19-29-28-16-15-26(31)18-27(24)28;17-10-1-2-12-11(7-10)9(8-16-12)5-6-15-13(18)3-4-14(19)20;1-15(2)7-6-10-9-14-13-5-4-11(16-3)8-12(10)13;1-13-6-5-9-8-14-12-4-3-10(15-2)7-11(9)12;1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h15-16,18-20,23,29,31H,3,5-14,17H2,1-2,4H3;1-2,7-8,16-17H,3-6H2,(H,15,18)(H,19,20);4-5,8-9,14H,6-7H2,1-3H3;3-4,7-8,13-14H,5-6H2,1-2H3;2-3,6-7,13H,4-5,12H2,1H3
InChIKeyJROSSQKFVXJKBO-UHFFFAOYSA-N
MW1312.75 g/mol
LogP15.19
Rot. Bonds32

About 4-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]-4-oxobutanoic acid;1-(5-hydroxy-1H-indol-3-yl)-14-methyl-4-methylidene-9-prop-1-en-2-ylpentadecan-7-one;2-(5-methoxy-1H-indol-3-yl)-N,N-dimethylethanamine;2-(5-methoxy-1H-indol-3-yl)ethanamine;2-(5-methoxy-1H-indol-3-yl)-N-methylethanamine

4-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]-4-oxobutanoic acid;1-(5-hydroxy-1H-indol-3-yl)-14-methyl-4-methylidene-9-prop-1-en-2-ylpentadecan-7-one;2-(5-methoxy-1H-indol-3-yl)-N,N-dimethylethanamine;2-(5-methoxy-1H-indol-3-yl)ethanamine;2-(5-methoxy-1H-indol-3-yl)-N-methylethanamine (PubChem CID 159003097) has the molecular formula C78H105N9O9 and a molecular weight of 1312.75 g/mol. Its IUPAC name is 4-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]-4-oxobutanoic acid;1-(5-hydroxy-1H-indol-3-yl)-14-methyl-4-methylidene-9-prop-1-en-2-ylpentadecan-7-one;2-(5-methoxy-1H-indol-3-yl)-N,N-dimethylethanamine;2-(5-methoxy-1H-indol-3-yl)ethanamine;2-(5-methoxy-1H-indol-3-yl)-N-methylethanamine.

Molecular Properties

Compound Name4-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]-4-oxobutanoic acid;1-(5-hydroxy-1H-indol-3-yl)-14-methyl-4-methylidene-9-prop-1-en-2-ylpentadecan-7-one;2-(5-methoxy-1H-indol-3-yl)-N,N-dimethylethanamine;2-(5-methoxy-1H-indol-3-yl)ethanamine;2-(5-methoxy-1H-indol-3-yl)-N-methylethanamine
PubChem CID159003097
Molecular FormulaC78H105N9O9
Molecular Weight1312.75 g/mol
Exact Mass1311.80
IUPAC Name4-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]-4-oxobutanoic acid;1-(5-hydroxy-1H-indol-3-yl)-14-methyl-4-methylidene-9-prop-1-en-2-ylpentadecan-7-one;2-(5-methoxy-1H-indol-3-yl)-N,N-dimethylethanamine;2-(5-methoxy-1H-indol-3-yl)ethanamine;2-(5-methoxy-1H-indol-3-yl)-N-methylethanamine
SMILESC=C(CCCc1c[nH]c2ccc(O)cc12)CCC(=O)CC(CCCCC(C)C)C(=C)C.CNCCc1c[nH]c2ccc(OC)cc12.COc1ccc2[nH]cc(CCN(C)C)c2c1.COc1ccc2[nH]cc(CCN)c2c1.O=C(O)CCC(=O)NCCc1c[nH]c2ccc(O)cc12
InChIInChI=1S/C28H41NO2.C14H16N2O4.C13H18N2O.C12H16N2O.C11H14N2O/c1-20(2)9-6-7-11-23(21(3)4)17-25(30)14-13-22(5)10-8-12-24-19-29-28-16-15-26(31)18-27(24)28;17-10-1-2-12-11(7-10)9(8-16-12)5-6-15-13(18)3-4-14(19)20;1-15(2)7-6-10-9-14-13-5-4-11(16-3)8-12(10)13;1-13-6-5-9-8-14-12-4-3-10(15-2)7-11(9)12;1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h15-16,18-20,23,29,31H,3,5-14,17H2,1-2,4H3;1-2,7-8,16-17H,3-6H2,(H,15,18)(H,19,20);4-5,8-9,14H,6-7H2,1-3H3;3-4,7-8,13-14H,5-6H2,1-2H3;2-3,6-7,13H,4-5,12H2,1H3
InChIKeyJROSSQKFVXJKBO-UHFFFAOYSA-N
XLogP15.19
TPSA271.86 Ų
H-Bond Donors11
H-Bond Acceptors11
Rotatable Bonds32
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001312.75
LogP ≤ 515.19
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]-4-oxobutanoic acid;1-(5-hydroxy-1H-indol-3-yl)-14-methyl-4-methylidene-9-prop-1-en-2-ylpentadecan-7-one;2-(5-methoxy-1H-indol-3-yl)-N,N-dimethylethanamine;2-(5-methoxy-1H-indol-3-yl)ethanamine;2-(5-methoxy-1H-indol-3-yl)-N-methylethanamine with MolForge

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Launch Full Analysis

Related Compounds

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CID 16130644
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CID 121231406
(3S)-4-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[(5S)-7-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxo-1,7-diazaspiro[4.4]nonan-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-[[(2S)-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]butanoic acid
CID 70689371
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CID 16186281
2-(5-Methoxy-1H-indol-3-yl)-N-[3-(4-{3-[2-(5-methoxy-1H-indol-3-yl)-acetylamino]-propylamino}-butylamino)-propyl]-acetamide
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H-Asp-Tyr-D-Trp-Val-D-Trp-D-Trp-Tyr-OH
CID 44324613
H-Asp-Tyr-D-Trp-Val-D-Trp-D-Trp-D-Trp-OH
CID 44324698
H-Asp-Tyr-D-Trp-Val-D-Trp-D-Trp-Phe-OH
CID 44324711
N1,N10-bis(2-(5-methoxy-1H-indol-3-yl)ethyl)decanediamide
CID 44424026
3-(1H-indol-3-yl)-1-[4-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]pyrrolidine-2,5-dione
CID 72197475
3-(1H-indol-3-yl)-1-[3-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propyl]pyrrolidine-2,5-dione
CID 72197663
3-(1H-indol-3-yl)-1-[2-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-2,5-dione
CID 72197843

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]-4-oxobutanoic acid;1-(5-hydroxy-1H-indol-3-yl)-14-methyl-4-methylidene-9-prop-1-en-2-ylpentadecan-7-one;2-(5-methoxy-1H-indol-3-yl)-N,N-dimethylethanamine;2-(5-methoxy-1H-indol-3-yl)ethanamine;2-(5-methoxy-1H-indol-3-yl)-N-methylethanamine?
The IUPAC name of 4-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]-4-oxobutanoic acid;1-(5-hydroxy-1H-indol-3-yl)-14-methyl-4-methylidene-9-prop-1-en-2-ylpentadecan-7-one;2-(5-methoxy-1H-indol-3-yl)-N,N-dimethylethanamine;2-(5-methoxy-1H-indol-3-yl)ethanamine;2-(5-methoxy-1H-indol-3-yl)-N-methylethanamine (CID 159003097) is 4-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]-4-oxobutanoic acid;1-(5-hydroxy-1H-indol-3-yl)-14-methyl-4-methylidene-9-prop-1-en-2-ylpentadecan-7-one;2-(5-methoxy-1H-indol-3-yl)-N,N-dimethylethanamine;2-(5-methoxy-1H-indol-3-yl)ethanamine;2-(5-methoxy-1H-indol-3-yl)-N-methylethanamine.
What is the SMILES notation for 4-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]-4-oxobutanoic acid;1-(5-hydroxy-1H-indol-3-yl)-14-methyl-4-methylidene-9-prop-1-en-2-ylpentadecan-7-one;2-(5-methoxy-1H-indol-3-yl)-N,N-dimethylethanamine;2-(5-methoxy-1H-indol-3-yl)ethanamine;2-(5-methoxy-1H-indol-3-yl)-N-methylethanamine?
The canonical SMILES for 4-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]-4-oxobutanoic acid;1-(5-hydroxy-1H-indol-3-yl)-14-methyl-4-methylidene-9-prop-1-en-2-ylpentadecan-7-one;2-(5-methoxy-1H-indol-3-yl)-N,N-dimethylethanamine;2-(5-methoxy-1H-indol-3-yl)ethanamine;2-(5-methoxy-1H-indol-3-yl)-N-methylethanamine is C=C(CCCc1c[nH]c2ccc(O)cc12)CCC(=O)CC(CCCCC(C)C)C(=C)C.CNCCc1c[nH]c2ccc(OC)cc12.COc1ccc2[nH]cc(CCN(C)C)c2c1.COc1ccc2[nH]cc(CCN)c2c1.O=C(O)CCC(=O)NCCc1c[nH]c2ccc(O)cc12.
What is the InChIKey of 4-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]-4-oxobutanoic acid;1-(5-hydroxy-1H-indol-3-yl)-14-methyl-4-methylidene-9-prop-1-en-2-ylpentadecan-7-one;2-(5-methoxy-1H-indol-3-yl)-N,N-dimethylethanamine;2-(5-methoxy-1H-indol-3-yl)ethanamine;2-(5-methoxy-1H-indol-3-yl)-N-methylethanamine?
The InChIKey is JROSSQKFVXJKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41NO2.C14H16N2O4.C13H18N2O.C12H16N2O.C11H14N2O/c1-20(2)9-6-7-11-23(21(3)4)17-25(30)14-13-22(5)10-8-12-24-19-29-28-16-15-26(31)18-27(24)28;17-10-1-2-12-11(7-10)9(8-16-12)5-6-15-13(18)3-4-14(19)20;1-15(2)7-6-10-9-14-13-5-4-11(16-3)8-12(10)13;1-13-6-5-9-8-14-12-4-3-10(15-2)7-11(9)12;1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h15-16,18-20,23,29,31H,3,5-14,17H2,1-2,4H3;1-2,7-8,16-17H,3-6H2,(H,15,18)(H,19,20);4-5,8-9,14H,6-7H2,1-3H3;3-4,7-8,13-14H,5-6H2,1-2H3;2-3,6-7,13H,4-5,12H2,1H3.
What are the key properties of 4-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]-4-oxobutanoic acid;1-(5-hydroxy-1H-indol-3-yl)-14-methyl-4-methylidene-9-prop-1-en-2-ylpentadecan-7-one;2-(5-methoxy-1H-indol-3-yl)-N,N-dimethylethanamine;2-(5-methoxy-1H-indol-3-yl)ethanamine;2-(5-methoxy-1H-indol-3-yl)-N-methylethanamine?
4-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]-4-oxobutanoic acid;1-(5-hydroxy-1H-indol-3-yl)-14-methyl-4-methylidene-9-prop-1-en-2-ylpentadecan-7-one;2-(5-methoxy-1H-indol-3-yl)-N,N-dimethylethanamine;2-(5-methoxy-1H-indol-3-yl)ethanamine;2-(5-methoxy-1H-indol-3-yl)-N-methylethanamine has a molecular weight of 1312.75 g/mol, XLogP of 15.19, 32 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]-4-oxobutanoic acid;1-(5-hydroxy-1H-indol-3-yl)-14-methyl-4-methylidene-9-prop-1-en-2-ylpentadecan-7-one;2-(5-methoxy-1H-indol-3-yl)-N,N-dimethylethanamine;2-(5-methoxy-1H-indol-3-yl)ethanamine;2-(5-methoxy-1H-indol-3-yl)-N-methylethanamine is sourced from PubChem (CID 159003097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).