4-amino-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]butanamide;2,3-dihydroxybutanedioic acid

C19H27N3O8 — CID 23619193

IUPAC4-amino-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]butanamide;2,3-dihydroxybutanedioic acid
SMILESCOc1ccc2[nH]cc(CCNC(=O)CCCN)c2c1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C15H21N3O2.C4H6O6/c1-20-12-4-5-14-13(9-12)11(10-18-14)6-8-17-15(19)3-2-7-16;5-1(3(7)8)2(6)4(9)10/h4-5,9-10,18H,2-3,6-8,16H2,1H3,(H,17,19);1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyJVUPDCXTMKIQIJ-UHFFFAOYSA-N
MW425.44 g/mol
LogP-0.55
Rot. Bonds10

About 4-amino-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]butanamide;2,3-dihydroxybutanedioic acid

4-amino-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]butanamide;2,3-dihydroxybutanedioic acid (PubChem CID 23619193) has the molecular formula C19H27N3O8 and a molecular weight of 425.44 g/mol. Its IUPAC name is 4-amino-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]butanamide;2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Name4-amino-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]butanamide;2,3-dihydroxybutanedioic acid
PubChem CID23619193
Molecular FormulaC19H27N3O8
Molecular Weight425.44 g/mol
Exact Mass425.18
IUPAC Name4-amino-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]butanamide;2,3-dihydroxybutanedioic acid
SMILESCOc1ccc2[nH]cc(CCNC(=O)CCCN)c2c1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C15H21N3O2.C4H6O6/c1-20-12-4-5-14-13(9-12)11(10-18-14)6-8-17-15(19)3-2-7-16;5-1(3(7)8)2(6)4(9)10/h4-5,9-10,18H,2-3,6-8,16H2,1H3,(H,17,19);1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyJVUPDCXTMKIQIJ-UHFFFAOYSA-N
XLogP-0.55
TPSA195.20 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.44
LogP ≤ 5-0.55
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Related Compounds

4-amino-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]butanamide;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 26651
4-amino-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]butanamide;2,3-dihydroxybutanedioate
CID 23619192
4-amino-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]butanamide
CID 26652
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-methylsulfonylpropanamide
CID 131951038
ethyl 3-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-3-oxopropanoate
CID 18794243
3-(2-aminoethyl)-1H-indol-5-ol;N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
CID 69014970
3-cyclopentyl-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide
CID 18947319
potassium;N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide;hydroxide
CID 174776187
4-amino-N-[(2S)-1-[[(2S)-3-(4-chlorophenyl)-1-[[(2S)-1-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]butanamide
CID 122661600
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-(2-oxopyrrolidin-1-yl)butanamide
CID 131889099
sodium 5-methoxy-3-[2-(3-sulfonatosulfanylpropanoylamino)ethyl]-1H-indole
CID 23704768
2-[4-(dimethylamino)phenyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
CID 18794242

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]butanamide;2,3-dihydroxybutanedioic acid?
The IUPAC name of 4-amino-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]butanamide;2,3-dihydroxybutanedioic acid (CID 23619193) is 4-amino-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]butanamide;2,3-dihydroxybutanedioic acid.
What is the SMILES notation for 4-amino-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]butanamide;2,3-dihydroxybutanedioic acid?
The canonical SMILES for 4-amino-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]butanamide;2,3-dihydroxybutanedioic acid is COc1ccc2[nH]cc(CCNC(=O)CCCN)c2c1.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 4-amino-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]butanamide;2,3-dihydroxybutanedioic acid?
The InChIKey is JVUPDCXTMKIQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2.C4H6O6/c1-20-12-4-5-14-13(9-12)11(10-18-14)6-8-17-15(19)3-2-7-16;5-1(3(7)8)2(6)4(9)10/h4-5,9-10,18H,2-3,6-8,16H2,1H3,(H,17,19);1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of 4-amino-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]butanamide;2,3-dihydroxybutanedioic acid?
4-amino-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]butanamide;2,3-dihydroxybutanedioic acid has a molecular weight of 425.44 g/mol, XLogP of -0.55, 10 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]butanamide;2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 23619193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).