1-[2-(dimethylamino)ethyl]-5,6-dimethoxy-3-(4-methoxyphenyl)indole-2-carboxylic acid

C22H26N2O5 — CID 69106698

IUPAC1-[2-(dimethylamino)ethyl]-5,6-dimethoxy-3-(4-methoxyphenyl)indole-2-carboxylic acid
SMILESCOc1ccc(-c2c(C(=O)O)n(CCN(C)C)c3cc(OC)c(OC)cc23)cc1
InChIInChI=1S/C22H26N2O5/c1-23(2)10-11-24-17-13-19(29-5)18(28-4)12-16(17)20(21(24)22(25)26)14-6-8-15(27-3)9-7-14/h6-9,12-13H,10-11H2,1-5H3,(H,25,26)
InChIKeyCRFIBAKVNHPZMM-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.59
Rot. Bonds8

About 1-[2-(dimethylamino)ethyl]-5,6-dimethoxy-3-(4-methoxyphenyl)indole-2-carboxylic acid

1-[2-(dimethylamino)ethyl]-5,6-dimethoxy-3-(4-methoxyphenyl)indole-2-carboxylic acid (PubChem CID 69106698) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-5,6-dimethoxy-3-(4-methoxyphenyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-5,6-dimethoxy-3-(4-methoxyphenyl)indole-2-carboxylic acid
PubChem CID69106698
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Name1-[2-(dimethylamino)ethyl]-5,6-dimethoxy-3-(4-methoxyphenyl)indole-2-carboxylic acid
SMILESCOc1ccc(-c2c(C(=O)O)n(CCN(C)C)c3cc(OC)c(OC)cc23)cc1
InChIInChI=1S/C22H26N2O5/c1-23(2)10-11-24-17-13-19(29-5)18(28-4)12-16(17)20(21(24)22(25)26)14-6-8-15(27-3)9-7-14/h6-9,12-13H,10-11H2,1-5H3,(H,25,26)
InChIKeyCRFIBAKVNHPZMM-UHFFFAOYSA-N
XLogP3.59
TPSA73.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-(dimethylamino)propyl]-5,6-dimethoxy-3-(4-methoxyphenyl)indole-2-carbonitrile
CID 11581954
1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-methoxy-3-(4-methoxyphenyl)-6-phenylmethoxyindole-2-carboxylic acid
CID 67621782
9-chloro-5-[2-(dimethylamino)ethyl]-2,3-dimethoxyindeno[1,2-c]quinoline-6,11-dione
CID 54673288
3-(2,1,3-benzothiadiazol-5-yl)-1-[(2,5-dimethoxyphenyl)methyl]-5-methoxy-6-propan-2-yloxyindole-2-carboxylic acid
CID 67622031
3-[5,6-dimethoxy-3-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)indol-2-yl]prop-2-enoic acid
CID 70077049
1-(2,1,3-benzothiadiazol-5-ylmethyl)-4,5,6-trimethoxy-3-(4-methoxyphenyl)indole-2-carboxylic acid
CID 67620492
3-(2,7-dimethoxycarbazol-9-yl)-N,N-dimethylpropan-1-amine
CID 58544929
2-[5,6-dimethoxy-3-(4-methoxyphenyl)-2-(5-methyl-1,3,4-oxadiazol-2-yl)indol-1-yl]ethanol
CID 11589606
7,8-dimethoxy-10-(4-methoxyphenyl)-N-methyl-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxamide
CID 11661197
9-chloro-5-[3-(dimethylamino)propyl]-2,3-dimethoxyindeno[1,2-c]quinoline-6,11-dione
CID 54673291
1-benzyl-3-(4-fluoro-3-methoxyphenyl)indole-2-carboxylic acid
CID 130234249
2-[6,7-dimethoxy-2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 22423598

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-5,6-dimethoxy-3-(4-methoxyphenyl)indole-2-carboxylic acid?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-5,6-dimethoxy-3-(4-methoxyphenyl)indole-2-carboxylic acid (CID 69106698) is 1-[2-(dimethylamino)ethyl]-5,6-dimethoxy-3-(4-methoxyphenyl)indole-2-carboxylic acid.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-5,6-dimethoxy-3-(4-methoxyphenyl)indole-2-carboxylic acid?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-5,6-dimethoxy-3-(4-methoxyphenyl)indole-2-carboxylic acid is COc1ccc(-c2c(C(=O)O)n(CCN(C)C)c3cc(OC)c(OC)cc23)cc1.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-5,6-dimethoxy-3-(4-methoxyphenyl)indole-2-carboxylic acid?
The InChIKey is CRFIBAKVNHPZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-23(2)10-11-24-17-13-19(29-5)18(28-4)12-16(17)20(21(24)22(25)26)14-6-8-15(27-3)9-7-14/h6-9,12-13H,10-11H2,1-5H3,(H,25,26).
What are the key properties of 1-[2-(dimethylamino)ethyl]-5,6-dimethoxy-3-(4-methoxyphenyl)indole-2-carboxylic acid?
1-[2-(dimethylamino)ethyl]-5,6-dimethoxy-3-(4-methoxyphenyl)indole-2-carboxylic acid has a molecular weight of 398.46 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-5,6-dimethoxy-3-(4-methoxyphenyl)indole-2-carboxylic acid is sourced from PubChem (CID 69106698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).