2-[[1-[(3,5-dimethylphenyl)methyl]-4-methoxyindole-3-carbonyl]amino]acetic acid

C21H22N2O4 — CID 71595333

IUPAC2-[[1-[(3,5-dimethylphenyl)methyl]-4-methoxyindole-3-carbonyl]amino]acetic acid
SMILESCOc1cccc2c1c(C(=O)NCC(=O)O)cn2Cc1cc(C)cc(C)c1
InChIInChI=1S/C21H22N2O4/c1-13-7-14(2)9-15(8-13)11-23-12-16(21(26)22-10-19(24)25)20-17(23)5-4-6-18(20)27-3/h4-9,12H,10-11H2,1-3H3,(H,22,26)(H,24,25)
InChIKeyZEYVKWXLAGTPFH-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.13
Rot. Bonds6

About 2-[[1-[(3,5-dimethylphenyl)methyl]-4-methoxyindole-3-carbonyl]amino]acetic acid

2-[[1-[(3,5-dimethylphenyl)methyl]-4-methoxyindole-3-carbonyl]amino]acetic acid (PubChem CID 71595333) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 2-[[1-[(3,5-dimethylphenyl)methyl]-4-methoxyindole-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-[(3,5-dimethylphenyl)methyl]-4-methoxyindole-3-carbonyl]amino]acetic acid
PubChem CID71595333
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name2-[[1-[(3,5-dimethylphenyl)methyl]-4-methoxyindole-3-carbonyl]amino]acetic acid
SMILESCOc1cccc2c1c(C(=O)NCC(=O)O)cn2Cc1cc(C)cc(C)c1
InChIInChI=1S/C21H22N2O4/c1-13-7-14(2)9-15(8-13)11-23-12-16(21(26)22-10-19(24)25)20-17(23)5-4-6-18(20)27-3/h4-9,12H,10-11H2,1-3H3,(H,22,26)(H,24,25)
InChIKeyZEYVKWXLAGTPFH-UHFFFAOYSA-N
XLogP3.13
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[1-[(3,5-dimethylphenyl)methyl]-4-methoxyindole-3-carbonyl]amino]acetic acid with MolForge

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Related Compounds

Varespladib
CID 155815
Varespladib Methyl
CID 9886917
Jwh 250
CID 44397540
4-(benzyloxy)-1H-indole-3-carbaldehyde
CID 7015846
3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-methoxy-N-methyl-1H-indole-7-carboxamide
CID 507967
3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-methoxy-1H-indole-7-carboxamide
CID 507980
PD-0333941
CID 10134976
1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-1H-indol-3-yl)ethane-1,2-dione
CID 506242
1-(4-benzoylpiperazin-1-yl)-2-(4-ethoxy-1H-indol-3-yl)ethane-1,2-dione
CID 506248
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-(4-methoxy-1H-indol-3-yl)ethane-1,2-dione
CID 506330
(E)-3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-4-phenylmethoxyindol-3-yl]prop-2-enoic acid
CID 10552237
3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-methoxy-1H-indole-7-carbonitrile
CID 44573588

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(3,5-dimethylphenyl)methyl]-4-methoxyindole-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[1-[(3,5-dimethylphenyl)methyl]-4-methoxyindole-3-carbonyl]amino]acetic acid (CID 71595333) is 2-[[1-[(3,5-dimethylphenyl)methyl]-4-methoxyindole-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-[(3,5-dimethylphenyl)methyl]-4-methoxyindole-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[1-[(3,5-dimethylphenyl)methyl]-4-methoxyindole-3-carbonyl]amino]acetic acid is COc1cccc2c1c(C(=O)NCC(=O)O)cn2Cc1cc(C)cc(C)c1.
What is the InChIKey of 2-[[1-[(3,5-dimethylphenyl)methyl]-4-methoxyindole-3-carbonyl]amino]acetic acid?
The InChIKey is ZEYVKWXLAGTPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-13-7-14(2)9-15(8-13)11-23-12-16(21(26)22-10-19(24)25)20-17(23)5-4-6-18(20)27-3/h4-9,12H,10-11H2,1-3H3,(H,22,26)(H,24,25).
What are the key properties of 2-[[1-[(3,5-dimethylphenyl)methyl]-4-methoxyindole-3-carbonyl]amino]acetic acid?
2-[[1-[(3,5-dimethylphenyl)methyl]-4-methoxyindole-3-carbonyl]amino]acetic acid has a molecular weight of 366.42 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(3,5-dimethylphenyl)methyl]-4-methoxyindole-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 71595333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).