ethane;1-methyl-7-propan-2-yl-5-(pyridin-3-ylmethoxy)indole-2-carboxylic acid

C21H26N2O3 — CID 145364108

IUPACethane;1-methyl-7-propan-2-yl-5-(pyridin-3-ylmethoxy)indole-2-carboxylic acid
SMILESCC.CC(C)c1cc(OCc2cccnc2)cc2cc(C(=O)O)n(C)c12
InChIInChI=1S/C19H20N2O3.C2H6/c1-12(2)16-9-15(24-11-13-5-4-6-20-10-13)7-14-8-17(19(22)23)21(3)18(14)16;1-2/h4-10,12H,11H2,1-3H3,(H,22,23);1-2H3
InChIKeyXTOQAFVEMATMHK-UHFFFAOYSA-N
MW354.45 g/mol
LogP5.00
Rot. Bonds5

About ethane;1-methyl-7-propan-2-yl-5-(pyridin-3-ylmethoxy)indole-2-carboxylic acid

ethane;1-methyl-7-propan-2-yl-5-(pyridin-3-ylmethoxy)indole-2-carboxylic acid (PubChem CID 145364108) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is ethane;1-methyl-7-propan-2-yl-5-(pyridin-3-ylmethoxy)indole-2-carboxylic acid.

Molecular Properties

Compound Nameethane;1-methyl-7-propan-2-yl-5-(pyridin-3-ylmethoxy)indole-2-carboxylic acid
PubChem CID145364108
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Nameethane;1-methyl-7-propan-2-yl-5-(pyridin-3-ylmethoxy)indole-2-carboxylic acid
SMILESCC.CC(C)c1cc(OCc2cccnc2)cc2cc(C(=O)O)n(C)c12
InChIInChI=1S/C19H20N2O3.C2H6/c1-12(2)16-9-15(24-11-13-5-4-6-20-10-13)7-14-8-17(19(22)23)21(3)18(14)16;1-2/h4-10,12H,11H2,1-3H3,(H,22,23);1-2H3
InChIKeyXTOQAFVEMATMHK-UHFFFAOYSA-N
XLogP5.00
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.45
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,7-dimethyl-5-(pyridin-3-ylmethoxy)indole-2-carboxylic acid
CID 170299537
1,7-dimethyl-5-phenylmethoxyindole-2-carboxylic acid
CID 145364314
ethane;1-methyl-5-[(4-methyl-3-oxopiperazin-1-yl)methyl]-7-propan-2-ylindole-2-carboxylic acid
CID 145363771
3-[(7-methoxynaphthalen-2-yl)oxymethyl]pyridine
CID 166203848
N-[6-(pyridin-3-ylmethoxy)quinolin-8-yl]acetamide
CID 143592971
2-methyl-3-(methylamino)-N-[3-(pyridin-3-ylmethoxy)phenyl]propanamide;dihydrochloride
CID 119846173
3-(phenoxymethyl)pyridine;hydrochloride
CID 157085776
1-[3-(pyridin-3-ylmethoxy)phenyl]ethanone
CID 24704115
3-[[4-(pyridin-3-ylmethoxy)phenoxy]methyl]pyridine
CID 91147542
[3-(pyridin-3-ylmethoxy)phenyl] benzoate
CID 11460927
2-[methyl-[(2R)-1-[4-(pyridin-3-ylmethoxy)phenyl]propan-2-yl]amino]acetic acid
CID 122415289
1-[4-(pyridin-3-ylmethoxy)phenyl]ethanol
CID 43503736

Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-7-propan-2-yl-5-(pyridin-3-ylmethoxy)indole-2-carboxylic acid?
The IUPAC name of ethane;1-methyl-7-propan-2-yl-5-(pyridin-3-ylmethoxy)indole-2-carboxylic acid (CID 145364108) is ethane;1-methyl-7-propan-2-yl-5-(pyridin-3-ylmethoxy)indole-2-carboxylic acid.
What is the SMILES notation for ethane;1-methyl-7-propan-2-yl-5-(pyridin-3-ylmethoxy)indole-2-carboxylic acid?
The canonical SMILES for ethane;1-methyl-7-propan-2-yl-5-(pyridin-3-ylmethoxy)indole-2-carboxylic acid is CC.CC(C)c1cc(OCc2cccnc2)cc2cc(C(=O)O)n(C)c12.
What is the InChIKey of ethane;1-methyl-7-propan-2-yl-5-(pyridin-3-ylmethoxy)indole-2-carboxylic acid?
The InChIKey is XTOQAFVEMATMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3.C2H6/c1-12(2)16-9-15(24-11-13-5-4-6-20-10-13)7-14-8-17(19(22)23)21(3)18(14)16;1-2/h4-10,12H,11H2,1-3H3,(H,22,23);1-2H3.
What are the key properties of ethane;1-methyl-7-propan-2-yl-5-(pyridin-3-ylmethoxy)indole-2-carboxylic acid?
ethane;1-methyl-7-propan-2-yl-5-(pyridin-3-ylmethoxy)indole-2-carboxylic acid has a molecular weight of 354.45 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-7-propan-2-yl-5-(pyridin-3-ylmethoxy)indole-2-carboxylic acid is sourced from PubChem (CID 145364108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).