3-(5-hydroxy-1H-indol-3-yl)-2-[[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]acetyl]amino]propanoic acid

C26H24N2O7 — CID 4834545

IUPAC3-(5-hydroxy-1H-indol-3-yl)-2-[[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]acetyl]amino]propanoic acid
SMILESCc1cc(OCC(=O)NC(Cc2c[nH]c3ccc(O)cc23)C(=O)O)c2c3c(c(=O)oc2c1)CCC3
InChIInChI=1S/C26H24N2O7/c1-13-7-21(24-16-3-2-4-17(16)26(33)35-22(24)8-13)34-12-23(30)28-20(25(31)32)9-14-11-27-19-6-5-15(29)10-18(14)19/h5-8,10-11,20,27,29H,2-4,9,12H2,1H3,(H,28,30)(H,31,32)
InChIKeyAKDWXAJKKWRWDC-UHFFFAOYSA-N
MW476.49 g/mol
LogP2.97
Rot. Bonds7

About 3-(5-hydroxy-1H-indol-3-yl)-2-[[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]acetyl]amino]propanoic acid

3-(5-hydroxy-1H-indol-3-yl)-2-[[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]acetyl]amino]propanoic acid (PubChem CID 4834545) has the molecular formula C26H24N2O7 and a molecular weight of 476.49 g/mol. Its IUPAC name is 3-(5-hydroxy-1H-indol-3-yl)-2-[[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(5-hydroxy-1H-indol-3-yl)-2-[[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]acetyl]amino]propanoic acid
PubChem CID4834545
Molecular FormulaC26H24N2O7
Molecular Weight476.49 g/mol
Exact Mass476.16
IUPAC Name3-(5-hydroxy-1H-indol-3-yl)-2-[[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]acetyl]amino]propanoic acid
SMILESCc1cc(OCC(=O)NC(Cc2c[nH]c3ccc(O)cc23)C(=O)O)c2c3c(c(=O)oc2c1)CCC3
InChIInChI=1S/C26H24N2O7/c1-13-7-21(24-16-3-2-4-17(16)26(33)35-22(24)8-13)34-12-23(30)28-20(25(31)32)9-14-11-27-19-6-5-15(29)10-18(14)19/h5-8,10-11,20,27,29H,2-4,9,12H2,1H3,(H,28,30)(H,31,32)
InChIKeyAKDWXAJKKWRWDC-UHFFFAOYSA-N
XLogP2.97
TPSA141.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.49
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]acetyl]amino]-2-phenylacetic acid
CID 6351933
3-(5-hydroxy-1H-indol-3-yl)-2-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]propanoic acid
CID 4836271
2-[[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
CID 4834312
2-[[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]acetyl]amino]benzamide
CID 4893603
2-[3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
CID 4836753
(2R)-2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 1078077
2-[[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
CID 6216930
2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]-N-(4-phenylmethoxyphenyl)acetamide
CID 3832700
2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide
CID 4974144
2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]-N-(2,4,5-trichlorophenyl)acetamide
CID 3833014
3-methyl-1-[2-(4-methylphenyl)-2-oxoethoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 1187308
2-hydrazinyl-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
CID 11218575

Frequently Asked Questions

What is the IUPAC name of 3-(5-hydroxy-1H-indol-3-yl)-2-[[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]acetyl]amino]propanoic acid?
The IUPAC name of 3-(5-hydroxy-1H-indol-3-yl)-2-[[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]acetyl]amino]propanoic acid (CID 4834545) is 3-(5-hydroxy-1H-indol-3-yl)-2-[[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]acetyl]amino]propanoic acid.
What is the SMILES notation for 3-(5-hydroxy-1H-indol-3-yl)-2-[[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]acetyl]amino]propanoic acid?
The canonical SMILES for 3-(5-hydroxy-1H-indol-3-yl)-2-[[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]acetyl]amino]propanoic acid is Cc1cc(OCC(=O)NC(Cc2c[nH]c3ccc(O)cc23)C(=O)O)c2c3c(c(=O)oc2c1)CCC3.
What is the InChIKey of 3-(5-hydroxy-1H-indol-3-yl)-2-[[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]acetyl]amino]propanoic acid?
The InChIKey is AKDWXAJKKWRWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O7/c1-13-7-21(24-16-3-2-4-17(16)26(33)35-22(24)8-13)34-12-23(30)28-20(25(31)32)9-14-11-27-19-6-5-15(29)10-18(14)19/h5-8,10-11,20,27,29H,2-4,9,12H2,1H3,(H,28,30)(H,31,32).
What are the key properties of 3-(5-hydroxy-1H-indol-3-yl)-2-[[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]acetyl]amino]propanoic acid?
3-(5-hydroxy-1H-indol-3-yl)-2-[[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]acetyl]amino]propanoic acid has a molecular weight of 476.49 g/mol, XLogP of 2.97, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-hydroxy-1H-indol-3-yl)-2-[[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]acetyl]amino]propanoic acid is sourced from PubChem (CID 4834545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).