5-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methoxy-3-pyridinyl]-6-chloro-1H-indole-3-carboxylic acid

C20H18ClN3O3 — CID 166011721

IUPAC5-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methoxy-3-pyridinyl]-6-chloro-1H-indole-3-carboxylic acid
SMILESCOc1nc(N2CC3CC3C2)ccc1-c1cc2c(C(=O)O)c[nH]c2cc1Cl
InChIInChI=1S/C20H18ClN3O3/c1-27-19-12(2-3-18(23-19)24-8-10-4-11(10)9-24)13-5-14-15(20(25)26)7-22-17(14)6-16(13)21/h2-3,5-7,10-11,22H,4,8-9H2,1H3,(H,25,26)
InChIKeyIXOHGZCFOAVSCS-UHFFFAOYSA-N
MW383.84 g/mol
LogP4.05
Rot. Bonds4

About 5-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methoxy-3-pyridinyl]-6-chloro-1H-indole-3-carboxylic acid

5-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methoxy-3-pyridinyl]-6-chloro-1H-indole-3-carboxylic acid (PubChem CID 166011721) has the molecular formula C20H18ClN3O3 and a molecular weight of 383.84 g/mol. Its IUPAC name is 5-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methoxy-3-pyridinyl]-6-chloro-1H-indole-3-carboxylic acid.

Molecular Properties

Compound Name5-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methoxy-3-pyridinyl]-6-chloro-1H-indole-3-carboxylic acid
PubChem CID166011721
Molecular FormulaC20H18ClN3O3
Molecular Weight383.84 g/mol
Exact Mass383.10
IUPAC Name5-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methoxy-3-pyridinyl]-6-chloro-1H-indole-3-carboxylic acid
SMILESCOc1nc(N2CC3CC3C2)ccc1-c1cc2c(C(=O)O)c[nH]c2cc1Cl
InChIInChI=1S/C20H18ClN3O3/c1-27-19-12(2-3-18(23-19)24-8-10-4-11(10)9-24)13-5-14-15(20(25)26)7-22-17(14)6-16(13)21/h2-3,5-7,10-11,22H,4,8-9H2,1H3,(H,25,26)
InChIKeyIXOHGZCFOAVSCS-UHFFFAOYSA-N
XLogP4.05
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.84
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methoxy-3-pyridinyl]-6-chloro-1H-indole-3-carboxylic acid?
The IUPAC name of 5-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methoxy-3-pyridinyl]-6-chloro-1H-indole-3-carboxylic acid (CID 166011721) is 5-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methoxy-3-pyridinyl]-6-chloro-1H-indole-3-carboxylic acid.
What is the SMILES notation for 5-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methoxy-3-pyridinyl]-6-chloro-1H-indole-3-carboxylic acid?
The canonical SMILES for 5-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methoxy-3-pyridinyl]-6-chloro-1H-indole-3-carboxylic acid is COc1nc(N2CC3CC3C2)ccc1-c1cc2c(C(=O)O)c[nH]c2cc1Cl.
What is the InChIKey of 5-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methoxy-3-pyridinyl]-6-chloro-1H-indole-3-carboxylic acid?
The InChIKey is IXOHGZCFOAVSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O3/c1-27-19-12(2-3-18(23-19)24-8-10-4-11(10)9-24)13-5-14-15(20(25)26)7-22-17(14)6-16(13)21/h2-3,5-7,10-11,22H,4,8-9H2,1H3,(H,25,26).
What are the key properties of 5-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methoxy-3-pyridinyl]-6-chloro-1H-indole-3-carboxylic acid?
5-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methoxy-3-pyridinyl]-6-chloro-1H-indole-3-carboxylic acid has a molecular weight of 383.84 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methoxy-3-pyridinyl]-6-chloro-1H-indole-3-carboxylic acid is sourced from PubChem (CID 166011721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).