3-amino-4-[7-[[2-(3,4-dihydroxyphenyl)ethylamino]sulfanylmethyl]-5-methoxy-1H-indol-3-yl]butan-2-one

C22H27N3O4S — CID 123872019

IUPAC3-amino-4-[7-[[2-(3,4-dihydroxyphenyl)ethylamino]sulfanylmethyl]-5-methoxy-1H-indol-3-yl]butan-2-one
SMILESCOc1cc(CSNCCc2ccc(O)c(O)c2)c2[nH]cc(CC(N)C(C)=O)c2c1
InChIInChI=1S/C22H27N3O4S/c1-13(26)19(23)9-15-11-24-22-16(8-17(29-2)10-18(15)22)12-30-25-6-5-14-3-4-20(27)21(28)7-14/h3-4,7-8,10-11,19,24-25,27-28H,5-6,9,12,23H2,1-2H3
InChIKeyHRNRNXASYGFJGV-UHFFFAOYSA-N
MW429.54 g/mol
LogP3.03
Rot. Bonds10

About 3-amino-4-[7-[[2-(3,4-dihydroxyphenyl)ethylamino]sulfanylmethyl]-5-methoxy-1H-indol-3-yl]butan-2-one

3-amino-4-[7-[[2-(3,4-dihydroxyphenyl)ethylamino]sulfanylmethyl]-5-methoxy-1H-indol-3-yl]butan-2-one (PubChem CID 123872019) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is 3-amino-4-[7-[[2-(3,4-dihydroxyphenyl)ethylamino]sulfanylmethyl]-5-methoxy-1H-indol-3-yl]butan-2-one.

Molecular Properties

Compound Name3-amino-4-[7-[[2-(3,4-dihydroxyphenyl)ethylamino]sulfanylmethyl]-5-methoxy-1H-indol-3-yl]butan-2-one
PubChem CID123872019
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC Name3-amino-4-[7-[[2-(3,4-dihydroxyphenyl)ethylamino]sulfanylmethyl]-5-methoxy-1H-indol-3-yl]butan-2-one
SMILESCOc1cc(CSNCCc2ccc(O)c(O)c2)c2[nH]cc(CC(N)C(C)=O)c2c1
InChIInChI=1S/C22H27N3O4S/c1-13(26)19(23)9-15-11-24-22-16(8-17(29-2)10-18(15)22)12-30-25-6-5-14-3-4-20(27)21(28)7-14/h3-4,7-8,10-11,19,24-25,27-28H,5-6,9,12,23H2,1-2H3
InChIKeyHRNRNXASYGFJGV-UHFFFAOYSA-N
XLogP3.03
TPSA120.60 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 53.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

S-[[3-(2-amino-3-methylsulfanyl-3-oxopropyl)-5-hydroxy-1H-indol-7-yl]methyl] 2-amino-3-(3,4-dihydroxyphenyl)propanethioate
CID 123898372
(2S)-2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid
CID 175665456
(3R)-3-amino-4-(4-methoxyphenyl)butan-2-one;ethane
CID 143607280
methyl (2R)-2-amino-3-(2-hydroxy-5-methoxyphenyl)propanoate
CID 171238032
2-amino-3-(1H-indol-3-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide
CID 70147213
methyl 2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]propanoate
CID 61497688
2-(3,4-dihydroxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 113199037
2-amino-3-(7-methoxy-4-methyl-1H-indol-3-yl)propanoic acid
CID 82383509
(2S)-2-amino-3-[7-(3-methoxyphenyl)-1H-indol-3-yl]propanoic acid
CID 162462308
3-(3,4-dihydroxyphenyl)-N-[2-(3-methoxyphenyl)ethyl]-2-methylpropanamide
CID 112529616
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-propylpropanamide
CID 61149359
CID 175932180
CID 175932180

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[7-[[2-(3,4-dihydroxyphenyl)ethylamino]sulfanylmethyl]-5-methoxy-1H-indol-3-yl]butan-2-one?
The IUPAC name of 3-amino-4-[7-[[2-(3,4-dihydroxyphenyl)ethylamino]sulfanylmethyl]-5-methoxy-1H-indol-3-yl]butan-2-one (CID 123872019) is 3-amino-4-[7-[[2-(3,4-dihydroxyphenyl)ethylamino]sulfanylmethyl]-5-methoxy-1H-indol-3-yl]butan-2-one.
What is the SMILES notation for 3-amino-4-[7-[[2-(3,4-dihydroxyphenyl)ethylamino]sulfanylmethyl]-5-methoxy-1H-indol-3-yl]butan-2-one?
The canonical SMILES for 3-amino-4-[7-[[2-(3,4-dihydroxyphenyl)ethylamino]sulfanylmethyl]-5-methoxy-1H-indol-3-yl]butan-2-one is COc1cc(CSNCCc2ccc(O)c(O)c2)c2[nH]cc(CC(N)C(C)=O)c2c1.
What is the InChIKey of 3-amino-4-[7-[[2-(3,4-dihydroxyphenyl)ethylamino]sulfanylmethyl]-5-methoxy-1H-indol-3-yl]butan-2-one?
The InChIKey is HRNRNXASYGFJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-13(26)19(23)9-15-11-24-22-16(8-17(29-2)10-18(15)22)12-30-25-6-5-14-3-4-20(27)21(28)7-14/h3-4,7-8,10-11,19,24-25,27-28H,5-6,9,12,23H2,1-2H3.
What are the key properties of 3-amino-4-[7-[[2-(3,4-dihydroxyphenyl)ethylamino]sulfanylmethyl]-5-methoxy-1H-indol-3-yl]butan-2-one?
3-amino-4-[7-[[2-(3,4-dihydroxyphenyl)ethylamino]sulfanylmethyl]-5-methoxy-1H-indol-3-yl]butan-2-one has a molecular weight of 429.54 g/mol, XLogP of 3.03, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[7-[[2-(3,4-dihydroxyphenyl)ethylamino]sulfanylmethyl]-5-methoxy-1H-indol-3-yl]butan-2-one is sourced from PubChem (CID 123872019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).