3-[4-[(1,4-dimethylindol-3-yl)methyl]-1-oxophthalazin-2-yl]propanoic acid;3-[4-(1H-indol-3-ylmethyl)-1-oxophthalazin-2-yl]propanoic acid;2-[4-[(5-methoxy-1H-indol-3-yl)methyl]-1-oxophthalazin-2-yl]acetic acid;3-[4-[(1-methylindol-3-yl)methyl]-1-oxophthalazin-2-yl]propanoic acid;2-[4-(naphthalen-1-ylmethyl)-1-oxophthalazin-2-yl]-2-phenylacetic acid

C110H94N14O16 — CID 157294689

IUPAC3-[4-[(1,4-dimethylindol-3-yl)methyl]-1-oxophthalazin-2-yl]propanoic acid;3-[4-(1H-indol-3-ylmethyl)-1-oxophthalazin-2-yl]propanoic acid;2-[4-[(5-methoxy-1H-indol-3-yl)methyl]-1-oxophthalazin-2-yl]acetic acid;3-[4-[(1-methylindol-3-yl)methyl]-1-oxophthalazin-2-yl]propanoic acid;2-[4-(naphthalen-1-ylmethyl)-1-oxophthalazin-2-yl]-2-phenylacetic acid
SMILESCOc1ccc2[nH]cc(Cc3nn(CC(=O)O)c(=O)c4ccccc34)c2c1.Cc1cccc2c1c(Cc1nn(CCC(=O)O)c(=O)c3ccccc13)cn2C.Cn1cc(Cc2nn(CCC(=O)O)c(=O)c3ccccc23)c2ccccc21.O=C(O)C(c1ccccc1)n1nc(Cc2cccc3ccccc23)c2ccccc2c1=O.O=C(O)CCn1nc(Cc2c[nH]c3ccccc23)c2ccccc2c1=O
InChIInChI=1S/C27H20N2O3.C22H21N3O3.C21H19N3O3.C20H17N3O4.C20H17N3O3/c30-26-23-16-7-6-15-22(23)24(17-20-13-8-12-18-9-4-5-14-21(18)20)28-29(26)25(27(31)32)19-10-2-1-3-11-19;1-14-6-5-9-19-21(14)15(13-24(19)2)12-18-16-7-3-4-8-17(16)22(28)25(23-18)11-10-20(26)27;1-23-13-14(15-6-4-5-9-19(15)23)12-18-16-7-2-3-8-17(16)21(27)24(22-18)11-10-20(25)26;1-27-13-6-7-17-16(9-13)12(10-21-17)8-18-14-4-2-3-5-15(14)20(26)23(22-18)11-19(24)25;24-19(25)9-10-23-20(26)16-7-2-1-6-15(16)18(22-23)11-13-12-21-17-8-4-3-5-14(13)17/h1-16,25H,17H2,(H,31,32);3-9,13H,10-12H2,1-2H3,(H,26,27);2-9,13H,10-12H2,1H3,(H,25,26);2-7,9-10,21H,8,11H2,1H3,(H,24,25);1-8,12,21H,9-11H2,(H,24,25)
InChIKeyBBFCRPIFVXVGPY-UHFFFAOYSA-N
MW1868.04 g/mol
LogP16.54
Rot. Bonds25

About 3-[4-[(1,4-dimethylindol-3-yl)methyl]-1-oxophthalazin-2-yl]propanoic acid;3-[4-(1H-indol-3-ylmethyl)-1-oxophthalazin-2-yl]propanoic acid;2-[4-[(5-methoxy-1H-indol-3-yl)methyl]-1-oxophthalazin-2-yl]acetic acid;3-[4-[(1-methylindol-3-yl)methyl]-1-oxophthalazin-2-yl]propanoic acid;2-[4-(naphthalen-1-ylmethyl)-1-oxophthalazin-2-yl]-2-phenylacetic acid

3-[4-[(1,4-dimethylindol-3-yl)methyl]-1-oxophthalazin-2-yl]propanoic acid;3-[4-(1H-indol-3-ylmethyl)-1-oxophthalazin-2-yl]propanoic acid;2-[4-[(5-methoxy-1H-indol-3-yl)methyl]-1-oxophthalazin-2-yl]acetic acid;3-[4-[(1-methylindol-3-yl)methyl]-1-oxophthalazin-2-yl]propanoic acid;2-[4-(naphthalen-1-ylmethyl)-1-oxophthalazin-2-yl]-2-phenylacetic acid (PubChem CID 157294689) has the molecular formula C110H94N14O16 and a molecular weight of 1868.04 g/mol. Its IUPAC name is 3-[4-[(1,4-dimethylindol-3-yl)methyl]-1-oxophthalazin-2-yl]propanoic acid;3-[4-(1H-indol-3-ylmethyl)-1-oxophthalazin-2-yl]propanoic acid;2-[4-[(5-methoxy-1H-indol-3-yl)methyl]-1-oxophthalazin-2-yl]acetic acid;3-[4-[(1-methylindol-3-yl)methyl]-1-oxophthalazin-2-yl]propanoic acid;2-[4-(naphthalen-1-ylmethyl)-1-oxophthalazin-2-yl]-2-phenylacetic acid.

Molecular Properties

Compound Name3-[4-[(1,4-dimethylindol-3-yl)methyl]-1-oxophthalazin-2-yl]propanoic acid;3-[4-(1H-indol-3-ylmethyl)-1-oxophthalazin-2-yl]propanoic acid;2-[4-[(5-methoxy-1H-indol-3-yl)methyl]-1-oxophthalazin-2-yl]acetic acid;3-[4-[(1-methylindol-3-yl)methyl]-1-oxophthalazin-2-yl]propanoic acid;2-[4-(naphthalen-1-ylmethyl)-1-oxophthalazin-2-yl]-2-phenylacetic acid
PubChem CID157294689
Molecular FormulaC110H94N14O16
Molecular Weight1868.04 g/mol
Exact Mass1866.70
IUPAC Name3-[4-[(1,4-dimethylindol-3-yl)methyl]-1-oxophthalazin-2-yl]propanoic acid;3-[4-(1H-indol-3-ylmethyl)-1-oxophthalazin-2-yl]propanoic acid;2-[4-[(5-methoxy-1H-indol-3-yl)methyl]-1-oxophthalazin-2-yl]acetic acid;3-[4-[(1-methylindol-3-yl)methyl]-1-oxophthalazin-2-yl]propanoic acid;2-[4-(naphthalen-1-ylmethyl)-1-oxophthalazin-2-yl]-2-phenylacetic acid
SMILESCOc1ccc2[nH]cc(Cc3nn(CC(=O)O)c(=O)c4ccccc34)c2c1.Cc1cccc2c1c(Cc1nn(CCC(=O)O)c(=O)c3ccccc13)cn2C.Cn1cc(Cc2nn(CCC(=O)O)c(=O)c3ccccc23)c2ccccc21.O=C(O)C(c1ccccc1)n1nc(Cc2cccc3ccccc23)c2ccccc2c1=O.O=C(O)CCn1nc(Cc2c[nH]c3ccccc23)c2ccccc2c1=O
InChIInChI=1S/C27H20N2O3.C22H21N3O3.C21H19N3O3.C20H17N3O4.C20H17N3O3/c30-26-23-16-7-6-15-22(23)24(17-20-13-8-12-18-9-4-5-14-21(18)20)28-29(26)25(27(31)32)19-10-2-1-3-11-19;1-14-6-5-9-19-21(14)15(13-24(19)2)12-18-16-7-3-4-8-17(16)22(28)25(23-18)11-10-20(26)27;1-23-13-14(15-6-4-5-9-19(15)23)12-18-16-7-2-3-8-17(16)21(27)24(22-18)11-10-20(25)26;1-27-13-6-7-17-16(9-13)12(10-21-17)8-18-14-4-2-3-5-15(14)20(26)23(22-18)11-19(24)25;24-19(25)9-10-23-20(26)16-7-2-1-6-15(16)18(22-23)11-13-12-21-17-8-4-3-5-14(13)17/h1-16,25H,17H2,(H,31,32);3-9,13H,10-12H2,1-2H3,(H,26,27);2-9,13H,10-12H2,1H3,(H,25,26);2-7,9-10,21H,8,11H2,1H3,(H,24,25);1-8,12,21H,9-11H2,(H,24,25)
InChIKeyBBFCRPIFVXVGPY-UHFFFAOYSA-N
XLogP16.54
TPSA411.62 Ų
H-Bond Donors7
H-Bond Acceptors23
Rotatable Bonds25
Heavy Atoms140
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001868.04
LogP ≤ 516.54
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1023

Analyze 3-[4-[(1,4-dimethylindol-3-yl)methyl]-1-oxophthalazin-2-yl]propanoic acid;3-[4-(1H-indol-3-ylmethyl)-1-oxophthalazin-2-yl]propanoic acid;2-[4-[(5-methoxy-1H-indol-3-yl)methyl]-1-oxophthalazin-2-yl]acetic acid;3-[4-[(1-methylindol-3-yl)methyl]-1-oxophthalazin-2-yl]propanoic acid;2-[4-(naphthalen-1-ylmethyl)-1-oxophthalazin-2-yl]-2-phenylacetic acid with MolForge

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Related Compounds

2-[4-ethylidene-3-[(5-methoxy-1H-indol-3-yl)methyl]-6-oxo-5-prop-2-enylidenepyridazin-1-yl]acetic acid
CID 91566898
(2R)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-[2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]propanamide
CID 92887557
2-[4-[(3,5-dichloro-4-pyridinyl)methyl]-7-methoxy-1-oxophthalazin-2-yl]acetic acid
CID 18381601
2-(5-methoxy-1H-indol-3-yl)-N-[(2-methylphenyl)methyl]acetamide
CID 113209591
1-phenylethyl 2-(5-methoxy-1H-indol-3-yl)acetate
CID 78873695
(3R)-3-(4-methoxyphenyl)-3-[3-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxobenzimidazol-1-yl]propanoic acid
CID 67358426
(2S)-3-(1H-indol-3-yl)-2-[(1-methylindol-3-yl)methylamino]propanoic acid
CID 124815638
N-[1-(5-methoxy-1-methylindol-3-yl)propan-2-yl]-2-(2-methyl-4-oxoquinazolin-3-yl)acetamide
CID 46975396
methyl (3R)-3-[4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-(6-methoxy-4-oxochromen-3-yl)propanoate
CID 124879808
1-[2-(5-methoxy-1H-indol-3-yl)ethyl]pyrrole-2,5-diol
CID 123758816
3-[1-(5-methoxy-1H-indol-3-yl)propan-2-yl-methylamino]propanoic acid
CID 84751647
2-(7,8-dimethoxy-1-oxophthalazin-2-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
CID 56763640

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1,4-dimethylindol-3-yl)methyl]-1-oxophthalazin-2-yl]propanoic acid;3-[4-(1H-indol-3-ylmethyl)-1-oxophthalazin-2-yl]propanoic acid;2-[4-[(5-methoxy-1H-indol-3-yl)methyl]-1-oxophthalazin-2-yl]acetic acid;3-[4-[(1-methylindol-3-yl)methyl]-1-oxophthalazin-2-yl]propanoic acid;2-[4-(naphthalen-1-ylmethyl)-1-oxophthalazin-2-yl]-2-phenylacetic acid?
The IUPAC name of 3-[4-[(1,4-dimethylindol-3-yl)methyl]-1-oxophthalazin-2-yl]propanoic acid;3-[4-(1H-indol-3-ylmethyl)-1-oxophthalazin-2-yl]propanoic acid;2-[4-[(5-methoxy-1H-indol-3-yl)methyl]-1-oxophthalazin-2-yl]acetic acid;3-[4-[(1-methylindol-3-yl)methyl]-1-oxophthalazin-2-yl]propanoic acid;2-[4-(naphthalen-1-ylmethyl)-1-oxophthalazin-2-yl]-2-phenylacetic acid (CID 157294689) is 3-[4-[(1,4-dimethylindol-3-yl)methyl]-1-oxophthalazin-2-yl]propanoic acid;3-[4-(1H-indol-3-ylmethyl)-1-oxophthalazin-2-yl]propanoic acid;2-[4-[(5-methoxy-1H-indol-3-yl)methyl]-1-oxophthalazin-2-yl]acetic acid;3-[4-[(1-methylindol-3-yl)methyl]-1-oxophthalazin-2-yl]propanoic acid;2-[4-(naphthalen-1-ylmethyl)-1-oxophthalazin-2-yl]-2-phenylacetic acid.
What is the SMILES notation for 3-[4-[(1,4-dimethylindol-3-yl)methyl]-1-oxophthalazin-2-yl]propanoic acid;3-[4-(1H-indol-3-ylmethyl)-1-oxophthalazin-2-yl]propanoic acid;2-[4-[(5-methoxy-1H-indol-3-yl)methyl]-1-oxophthalazin-2-yl]acetic acid;3-[4-[(1-methylindol-3-yl)methyl]-1-oxophthalazin-2-yl]propanoic acid;2-[4-(naphthalen-1-ylmethyl)-1-oxophthalazin-2-yl]-2-phenylacetic acid?
The canonical SMILES for 3-[4-[(1,4-dimethylindol-3-yl)methyl]-1-oxophthalazin-2-yl]propanoic acid;3-[4-(1H-indol-3-ylmethyl)-1-oxophthalazin-2-yl]propanoic acid;2-[4-[(5-methoxy-1H-indol-3-yl)methyl]-1-oxophthalazin-2-yl]acetic acid;3-[4-[(1-methylindol-3-yl)methyl]-1-oxophthalazin-2-yl]propanoic acid;2-[4-(naphthalen-1-ylmethyl)-1-oxophthalazin-2-yl]-2-phenylacetic acid is COc1ccc2[nH]cc(Cc3nn(CC(=O)O)c(=O)c4ccccc34)c2c1.Cc1cccc2c1c(Cc1nn(CCC(=O)O)c(=O)c3ccccc13)cn2C.Cn1cc(Cc2nn(CCC(=O)O)c(=O)c3ccccc23)c2ccccc21.O=C(O)C(c1ccccc1)n1nc(Cc2cccc3ccccc23)c2ccccc2c1=O.O=C(O)CCn1nc(Cc2c[nH]c3ccccc23)c2ccccc2c1=O.
What is the InChIKey of 3-[4-[(1,4-dimethylindol-3-yl)methyl]-1-oxophthalazin-2-yl]propanoic acid;3-[4-(1H-indol-3-ylmethyl)-1-oxophthalazin-2-yl]propanoic acid;2-[4-[(5-methoxy-1H-indol-3-yl)methyl]-1-oxophthalazin-2-yl]acetic acid;3-[4-[(1-methylindol-3-yl)methyl]-1-oxophthalazin-2-yl]propanoic acid;2-[4-(naphthalen-1-ylmethyl)-1-oxophthalazin-2-yl]-2-phenylacetic acid?
The InChIKey is BBFCRPIFVXVGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N2O3.C22H21N3O3.C21H19N3O3.C20H17N3O4.C20H17N3O3/c30-26-23-16-7-6-15-22(23)24(17-20-13-8-12-18-9-4-5-14-21(18)20)28-29(26)25(27(31)32)19-10-2-1-3-11-19;1-14-6-5-9-19-21(14)15(13-24(19)2)12-18-16-7-3-4-8-17(16)22(28)25(23-18)11-10-20(26)27;1-23-13-14(15-6-4-5-9-19(15)23)12-18-16-7-2-3-8-17(16)21(27)24(22-18)11-10-20(25)26;1-27-13-6-7-17-16(9-13)12(10-21-17)8-18-14-4-2-3-5-15(14)20(26)23(22-18)11-19(24)25;24-19(25)9-10-23-20(26)16-7-2-1-6-15(16)18(22-23)11-13-12-21-17-8-4-3-5-14(13)17/h1-16,25H,17H2,(H,31,32);3-9,13H,10-12H2,1-2H3,(H,26,27);2-9,13H,10-12H2,1H3,(H,25,26);2-7,9-10,21H,8,11H2,1H3,(H,24,25);1-8,12,21H,9-11H2,(H,24,25).
What are the key properties of 3-[4-[(1,4-dimethylindol-3-yl)methyl]-1-oxophthalazin-2-yl]propanoic acid;3-[4-(1H-indol-3-ylmethyl)-1-oxophthalazin-2-yl]propanoic acid;2-[4-[(5-methoxy-1H-indol-3-yl)methyl]-1-oxophthalazin-2-yl]acetic acid;3-[4-[(1-methylindol-3-yl)methyl]-1-oxophthalazin-2-yl]propanoic acid;2-[4-(naphthalen-1-ylmethyl)-1-oxophthalazin-2-yl]-2-phenylacetic acid?
3-[4-[(1,4-dimethylindol-3-yl)methyl]-1-oxophthalazin-2-yl]propanoic acid;3-[4-(1H-indol-3-ylmethyl)-1-oxophthalazin-2-yl]propanoic acid;2-[4-[(5-methoxy-1H-indol-3-yl)methyl]-1-oxophthalazin-2-yl]acetic acid;3-[4-[(1-methylindol-3-yl)methyl]-1-oxophthalazin-2-yl]propanoic acid;2-[4-(naphthalen-1-ylmethyl)-1-oxophthalazin-2-yl]-2-phenylacetic acid has a molecular weight of 1868.04 g/mol, XLogP of 16.54, 25 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1,4-dimethylindol-3-yl)methyl]-1-oxophthalazin-2-yl]propanoic acid;3-[4-(1H-indol-3-ylmethyl)-1-oxophthalazin-2-yl]propanoic acid;2-[4-[(5-methoxy-1H-indol-3-yl)methyl]-1-oxophthalazin-2-yl]acetic acid;3-[4-[(1-methylindol-3-yl)methyl]-1-oxophthalazin-2-yl]propanoic acid;2-[4-(naphthalen-1-ylmethyl)-1-oxophthalazin-2-yl]-2-phenylacetic acid is sourced from PubChem (CID 157294689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).