6-[4-(5-methoxy-1H-indol-3-yl)butanoyl]-4-oxopyran-2-carboxylic acid;2-(5-methoxy-1H-indol-3-yl)ethanamine;4-oxopyran-2,6-dicarboxylic acid

C37H35N3O13 — CID 160762582

IUPAC6-[4-(5-methoxy-1H-indol-3-yl)butanoyl]-4-oxopyran-2-carboxylic acid;2-(5-methoxy-1H-indol-3-yl)ethanamine;4-oxopyran-2,6-dicarboxylic acid
SMILESCOc1ccc2[nH]cc(CCCC(=O)c3cc(=O)cc(C(=O)O)o3)c2c1.COc1ccc2[nH]cc(CCN)c2c1.O=C(O)c1cc(=O)cc(C(=O)O)o1
InChIInChI=1S/C19H17NO6.C11H14N2O.C7H4O6/c1-25-13-5-6-15-14(9-13)11(10-20-15)3-2-4-16(22)17-7-12(21)8-18(26-17)19(23)24;1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11;8-3-1-4(6(9)10)13-5(2-3)7(11)12/h5-10,20H,2-4H2,1H3,(H,23,24);2-3,6-7,13H,4-5,12H2,1H3;1-2H,(H,9,10)(H,11,12)
InChIKeyRYGIQSVSCZJAEL-UHFFFAOYSA-N
MW729.70 g/mol
LogP4.75
Rot. Bonds12

About 6-[4-(5-methoxy-1H-indol-3-yl)butanoyl]-4-oxopyran-2-carboxylic acid;2-(5-methoxy-1H-indol-3-yl)ethanamine;4-oxopyran-2,6-dicarboxylic acid

6-[4-(5-methoxy-1H-indol-3-yl)butanoyl]-4-oxopyran-2-carboxylic acid;2-(5-methoxy-1H-indol-3-yl)ethanamine;4-oxopyran-2,6-dicarboxylic acid (PubChem CID 160762582) has the molecular formula C37H35N3O13 and a molecular weight of 729.70 g/mol. Its IUPAC name is 6-[4-(5-methoxy-1H-indol-3-yl)butanoyl]-4-oxopyran-2-carboxylic acid;2-(5-methoxy-1H-indol-3-yl)ethanamine;4-oxopyran-2,6-dicarboxylic acid.

Molecular Properties

Compound Name6-[4-(5-methoxy-1H-indol-3-yl)butanoyl]-4-oxopyran-2-carboxylic acid;2-(5-methoxy-1H-indol-3-yl)ethanamine;4-oxopyran-2,6-dicarboxylic acid
PubChem CID160762582
Molecular FormulaC37H35N3O13
Molecular Weight729.70 g/mol
Exact Mass729.22
IUPAC Name6-[4-(5-methoxy-1H-indol-3-yl)butanoyl]-4-oxopyran-2-carboxylic acid;2-(5-methoxy-1H-indol-3-yl)ethanamine;4-oxopyran-2,6-dicarboxylic acid
SMILESCOc1ccc2[nH]cc(CCCC(=O)c3cc(=O)cc(C(=O)O)o3)c2c1.COc1ccc2[nH]cc(CCN)c2c1.O=C(O)c1cc(=O)cc(C(=O)O)o1
InChIInChI=1S/C19H17NO6.C11H14N2O.C7H4O6/c1-25-13-5-6-15-14(9-13)11(10-20-15)3-2-4-16(22)17-7-12(21)8-18(26-17)19(23)24;1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11;8-3-1-4(6(9)10)13-5(2-3)7(11)12/h5-10,20H,2-4H2,1H3,(H,23,24);2-3,6-7,13H,4-5,12H2,1H3;1-2H,(H,9,10)(H,11,12)
InChIKeyRYGIQSVSCZJAEL-UHFFFAOYSA-N
XLogP4.75
TPSA265.45 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500729.70
LogP ≤ 54.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze 6-[4-(5-methoxy-1H-indol-3-yl)butanoyl]-4-oxopyran-2-carboxylic acid;2-(5-methoxy-1H-indol-3-yl)ethanamine;4-oxopyran-2,6-dicarboxylic acid with MolForge

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Related Compounds

4-amino-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]butanamide
CID 26652
bis[3-(2-aminoethyl)-1H-indol-5-yl] hexanedioate
CID 57477029
3-(2-aminoethyl)-1H-indol-5-ol;N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
CID 69014970
[3-(2-aminoethyl)-1H-indol-5-yl] 5-oxohexanoate
CID 66807359
(2S)-2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid
CID 175665456
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-dihydroxybutanedioic acid
CID 23619193
[3-(2-aminoethyl)-1H-indol-5-yl] hexanoate;hydrochloride
CID 67642487
N-methyl-4-(5-phenylmethoxy-1H-indol-3-yl)butanamide
CID 157150353
4-amino-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]butanamide;2,3-dihydroxybutanedioate
CID 23619192
6-(5-methoxy-1H-indol-3-yl)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)hexan-3-one
CID 164980909
1-benzyl-3-[2-(5-methoxy-1H-indol-3-yl)ethyl]urea
CID 18947306

Frequently Asked Questions

What is the IUPAC name of 6-[4-(5-methoxy-1H-indol-3-yl)butanoyl]-4-oxopyran-2-carboxylic acid;2-(5-methoxy-1H-indol-3-yl)ethanamine;4-oxopyran-2,6-dicarboxylic acid?
The IUPAC name of 6-[4-(5-methoxy-1H-indol-3-yl)butanoyl]-4-oxopyran-2-carboxylic acid;2-(5-methoxy-1H-indol-3-yl)ethanamine;4-oxopyran-2,6-dicarboxylic acid (CID 160762582) is 6-[4-(5-methoxy-1H-indol-3-yl)butanoyl]-4-oxopyran-2-carboxylic acid;2-(5-methoxy-1H-indol-3-yl)ethanamine;4-oxopyran-2,6-dicarboxylic acid.
What is the SMILES notation for 6-[4-(5-methoxy-1H-indol-3-yl)butanoyl]-4-oxopyran-2-carboxylic acid;2-(5-methoxy-1H-indol-3-yl)ethanamine;4-oxopyran-2,6-dicarboxylic acid?
The canonical SMILES for 6-[4-(5-methoxy-1H-indol-3-yl)butanoyl]-4-oxopyran-2-carboxylic acid;2-(5-methoxy-1H-indol-3-yl)ethanamine;4-oxopyran-2,6-dicarboxylic acid is COc1ccc2[nH]cc(CCCC(=O)c3cc(=O)cc(C(=O)O)o3)c2c1.COc1ccc2[nH]cc(CCN)c2c1.O=C(O)c1cc(=O)cc(C(=O)O)o1.
What is the InChIKey of 6-[4-(5-methoxy-1H-indol-3-yl)butanoyl]-4-oxopyran-2-carboxylic acid;2-(5-methoxy-1H-indol-3-yl)ethanamine;4-oxopyran-2,6-dicarboxylic acid?
The InChIKey is RYGIQSVSCZJAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO6.C11H14N2O.C7H4O6/c1-25-13-5-6-15-14(9-13)11(10-20-15)3-2-4-16(22)17-7-12(21)8-18(26-17)19(23)24;1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11;8-3-1-4(6(9)10)13-5(2-3)7(11)12/h5-10,20H,2-4H2,1H3,(H,23,24);2-3,6-7,13H,4-5,12H2,1H3;1-2H,(H,9,10)(H,11,12).
What are the key properties of 6-[4-(5-methoxy-1H-indol-3-yl)butanoyl]-4-oxopyran-2-carboxylic acid;2-(5-methoxy-1H-indol-3-yl)ethanamine;4-oxopyran-2,6-dicarboxylic acid?
6-[4-(5-methoxy-1H-indol-3-yl)butanoyl]-4-oxopyran-2-carboxylic acid;2-(5-methoxy-1H-indol-3-yl)ethanamine;4-oxopyran-2,6-dicarboxylic acid has a molecular weight of 729.70 g/mol, XLogP of 4.75, 12 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(5-methoxy-1H-indol-3-yl)butanoyl]-4-oxopyran-2-carboxylic acid;2-(5-methoxy-1H-indol-3-yl)ethanamine;4-oxopyran-2,6-dicarboxylic acid is sourced from PubChem (CID 160762582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).