3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutane-1-carboxylic acid

C22H19N3O3 — CID 134481446

IUPAC3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutane-1-carboxylic acid
SMILESCn1c2ccncc2c2ccc(-c3ccc(OC4CC(C(=O)O)C4)nc3)cc21
InChIInChI=1S/C22H19N3O3/c1-25-19-6-7-23-12-18(19)17-4-2-13(10-20(17)25)14-3-5-21(24-11-14)28-16-8-15(9-16)22(26)27/h2-7,10-12,15-16H,8-9H2,1H3,(H,26,27)
InChIKeyYSEMXDIVWFUZAR-UHFFFAOYSA-N
MW373.41 g/mol
LogP4.03
Rot. Bonds4

About 3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutane-1-carboxylic acid

3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutane-1-carboxylic acid (PubChem CID 134481446) has the molecular formula C22H19N3O3 and a molecular weight of 373.41 g/mol. Its IUPAC name is 3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutane-1-carboxylic acid
PubChem CID134481446
Molecular FormulaC22H19N3O3
Molecular Weight373.41 g/mol
Exact Mass373.14
IUPAC Name3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutane-1-carboxylic acid
SMILESCn1c2ccncc2c2ccc(-c3ccc(OC4CC(C(=O)O)C4)nc3)cc21
InChIInChI=1S/C22H19N3O3/c1-25-19-6-7-23-12-18(19)17-4-2-13(10-20(17)25)14-3-5-21(24-11-14)28-16-8-15(9-16)22(26)27/h2-7,10-12,15-16H,8-9H2,1H3,(H,26,27)
InChIKeyYSEMXDIVWFUZAR-UHFFFAOYSA-N
XLogP4.03
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Related Compounds

4-[2-[4-[(2-Methylpyrrolo[3,4-c]quinolin-4-yl)oxymethyl]piperidin-1-yl]ethyl]benzoic acid
CID 44628198
[4-[2-[4-[(2-Methylpyrrolo[3,4-c]quinolin-4-yl)oxymethyl]piperidin-1-yl]ethyl]phenyl]methanol
CID 44628201
4-[(1-Butylpiperidin-4-yl)methoxy]-2-methylpyrrolo[3,4-c]quinoline
CID 44629280
3-[1-[[4-(6-Ethoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid
CID 56849697
4-[[1-[2-[4-(Methoxymethyl)phenyl]ethyl]piperidin-4-yl]methoxy]-2-methylpyrrolo[3,4-c]quinoline
CID 67251061
2-[2-[[4-[2-(Aminomethyl)-3-fluoro-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]phenyl]acetic acid
CID 139560874
2-[2-[[4-[2-(Aminomethyl)-3-fluoro-4-pyridinyl]-1-methylindol-6-yl]methoxy]phenyl]acetic acid
CID 139561290
Ethyl 4-[4-[bis(1-methylindol-3-yl)methyl]phenoxy]butanoate
CID 57341669
{6-Fluoro-9-[3-(4-pyridin-3-yl-butoxy)-benzyl]-2,3,4,9-tetrahydro-1H-carbazol-1-yl}-acetic acid
CID 44386373
{6-Fluoro-9-[3-((Z)-5-pyridin-3-yl-pent-4-enyloxy)-benzyl]-2,3,4,9-tetrahydro-1H-carbazol-1-yl}-acetic acid
CID 44386425
4-[2,6-Difluoro-4-(1-propan-2-ylindol-6-yl)phenoxy]butanoic acid
CID 121447169
4-[4-[1-(Cyclopropylmethyl)indol-6-yl]-2,6-difluorophenoxy]butanoic acid
CID 121447432

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutane-1-carboxylic acid (CID 134481446) is 3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutane-1-carboxylic acid is Cn1c2ccncc2c2ccc(-c3ccc(OC4CC(C(=O)O)C4)nc3)cc21.
What is the InChIKey of 3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutane-1-carboxylic acid?
The InChIKey is YSEMXDIVWFUZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3/c1-25-19-6-7-23-12-18(19)17-4-2-13(10-20(17)25)14-3-5-21(24-11-14)28-16-8-15(9-16)22(26)27/h2-7,10-12,15-16H,8-9H2,1H3,(H,26,27).
What are the key properties of 3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutane-1-carboxylic acid?
3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutane-1-carboxylic acid has a molecular weight of 373.41 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 134481446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).