2-[2-[2-(3,4-dimethoxyphenyl)acetyl]-5-phenylmethoxy-2,3-dihydro-1H-indol-3-yl]acetic acid;2-methylbenzene-1,3-dicarboxylic acid

C36H35NO10 — CID 158548790

IUPAC2-[2-[2-(3,4-dimethoxyphenyl)acetyl]-5-phenylmethoxy-2,3-dihydro-1H-indol-3-yl]acetic acid;2-methylbenzene-1,3-dicarboxylic acid
SMILESCOc1ccc(CC(=O)C2Nc3ccc(OCc4ccccc4)cc3C2CC(=O)O)cc1OC.Cc1c(C(=O)O)cccc1C(=O)O
InChIInChI=1S/C27H27NO6.C9H8O4/c1-32-24-11-8-18(13-25(24)33-2)12-23(29)27-21(15-26(30)31)20-14-19(9-10-22(20)28-27)34-16-17-6-4-3-5-7-17;1-5-6(8(10)11)3-2-4-7(5)9(12)13/h3-11,13-14,21,27-28H,12,15-16H2,1-2H3,(H,30,31);2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyHPLMIBZPSNYLKV-UHFFFAOYSA-N
MW641.67 g/mol
LogP5.84
Rot. Bonds12

About 2-[2-[2-(3,4-dimethoxyphenyl)acetyl]-5-phenylmethoxy-2,3-dihydro-1H-indol-3-yl]acetic acid;2-methylbenzene-1,3-dicarboxylic acid

2-[2-[2-(3,4-dimethoxyphenyl)acetyl]-5-phenylmethoxy-2,3-dihydro-1H-indol-3-yl]acetic acid;2-methylbenzene-1,3-dicarboxylic acid (PubChem CID 158548790) has the molecular formula C36H35NO10 and a molecular weight of 641.67 g/mol. Its IUPAC name is 2-[2-[2-(3,4-dimethoxyphenyl)acetyl]-5-phenylmethoxy-2,3-dihydro-1H-indol-3-yl]acetic acid;2-methylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-[2-[2-(3,4-dimethoxyphenyl)acetyl]-5-phenylmethoxy-2,3-dihydro-1H-indol-3-yl]acetic acid;2-methylbenzene-1,3-dicarboxylic acid
PubChem CID158548790
Molecular FormulaC36H35NO10
Molecular Weight641.67 g/mol
Exact Mass641.23
IUPAC Name2-[2-[2-(3,4-dimethoxyphenyl)acetyl]-5-phenylmethoxy-2,3-dihydro-1H-indol-3-yl]acetic acid;2-methylbenzene-1,3-dicarboxylic acid
SMILESCOc1ccc(CC(=O)C2Nc3ccc(OCc4ccccc4)cc3C2CC(=O)O)cc1OC.Cc1c(C(=O)O)cccc1C(=O)O
InChIInChI=1S/C27H27NO6.C9H8O4/c1-32-24-11-8-18(13-25(24)33-2)12-23(29)27-21(15-26(30)31)20-14-19(9-10-22(20)28-27)34-16-17-6-4-3-5-7-17;1-5-6(8(10)11)3-2-4-7(5)9(12)13/h3-11,13-14,21,27-28H,12,15-16H2,1-2H3,(H,30,31);2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyHPLMIBZPSNYLKV-UHFFFAOYSA-N
XLogP5.84
TPSA168.69 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.67
LogP ≤ 55.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-2-methyl-3-phenylmethoxybenzoic acid
CID 141015234
3-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]-2-methylbenzoic acid
CID 17058241
(2-methoxy-4-phenylmethoxyphenyl)methylcarbamic acid
CID 68757706
2-methyl-3-(3-phenylmethoxyphenyl)benzoic acid
CID 53228681
2-[3-(4-methoxy-3-phenylmethoxyphenyl)phenyl]acetic acid
CID 22930517
1-[(3,4-dimethoxyphenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine;oxalic acid
CID 2900377
2-[[3-(3,4-dimethoxyphenyl)-1-oxoprop-1-en-2-yl]amino]benzoic acid
CID 176520584
2-[[1-(3,4-dimethoxyphenyl)-3-oxopropan-2-ylidene]amino]benzoic acid
CID 174894459
methyl 2-[2-methyl-5-(2-phenylethoxy)-2,3-dihydro-1H-indol-3-yl]acetate
CID 141320077
3-[[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-2-methylbenzoic acid
CID 17059795
(2-methoxy-5-phenylmethoxyphenyl)boronic acid
CID 75537210
2-(3,4-dimethoxyphenyl)-N-[5,5-dioxo-3-(4-phenylmethoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide
CID 43839031

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(3,4-dimethoxyphenyl)acetyl]-5-phenylmethoxy-2,3-dihydro-1H-indol-3-yl]acetic acid;2-methylbenzene-1,3-dicarboxylic acid?
The IUPAC name of 2-[2-[2-(3,4-dimethoxyphenyl)acetyl]-5-phenylmethoxy-2,3-dihydro-1H-indol-3-yl]acetic acid;2-methylbenzene-1,3-dicarboxylic acid (CID 158548790) is 2-[2-[2-(3,4-dimethoxyphenyl)acetyl]-5-phenylmethoxy-2,3-dihydro-1H-indol-3-yl]acetic acid;2-methylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 2-[2-[2-(3,4-dimethoxyphenyl)acetyl]-5-phenylmethoxy-2,3-dihydro-1H-indol-3-yl]acetic acid;2-methylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for 2-[2-[2-(3,4-dimethoxyphenyl)acetyl]-5-phenylmethoxy-2,3-dihydro-1H-indol-3-yl]acetic acid;2-methylbenzene-1,3-dicarboxylic acid is COc1ccc(CC(=O)C2Nc3ccc(OCc4ccccc4)cc3C2CC(=O)O)cc1OC.Cc1c(C(=O)O)cccc1C(=O)O.
What is the InChIKey of 2-[2-[2-(3,4-dimethoxyphenyl)acetyl]-5-phenylmethoxy-2,3-dihydro-1H-indol-3-yl]acetic acid;2-methylbenzene-1,3-dicarboxylic acid?
The InChIKey is HPLMIBZPSNYLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO6.C9H8O4/c1-32-24-11-8-18(13-25(24)33-2)12-23(29)27-21(15-26(30)31)20-14-19(9-10-22(20)28-27)34-16-17-6-4-3-5-7-17;1-5-6(8(10)11)3-2-4-7(5)9(12)13/h3-11,13-14,21,27-28H,12,15-16H2,1-2H3,(H,30,31);2-4H,1H3,(H,10,11)(H,12,13).
What are the key properties of 2-[2-[2-(3,4-dimethoxyphenyl)acetyl]-5-phenylmethoxy-2,3-dihydro-1H-indol-3-yl]acetic acid;2-methylbenzene-1,3-dicarboxylic acid?
2-[2-[2-(3,4-dimethoxyphenyl)acetyl]-5-phenylmethoxy-2,3-dihydro-1H-indol-3-yl]acetic acid;2-methylbenzene-1,3-dicarboxylic acid has a molecular weight of 641.67 g/mol, XLogP of 5.84, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(3,4-dimethoxyphenyl)acetyl]-5-phenylmethoxy-2,3-dihydro-1H-indol-3-yl]acetic acid;2-methylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 158548790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).