1-[[(E)-3-(1-methylindazol-5-yl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid

C18H21N3O3 — CID 171797411

IUPAC1-[[(E)-3-(1-methylindazol-5-yl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid
SMILESCn1ncc2cc(/C=C/C(=O)NC3(C(=O)O)CCCCC3)ccc21
InChIInChI=1S/C18H21N3O3/c1-21-15-7-5-13(11-14(15)12-19-21)6-8-16(22)20-18(17(23)24)9-3-2-4-10-18/h5-8,11-12H,2-4,9-10H2,1H3,(H,20,22)(H,23,24)/b8-6+
InChIKeyRMSVAXRMSXCKHN-SOFGYWHQSA-N
MW327.38 g/mol
LogP2.49
Rot. Bonds4

About 1-[[(E)-3-(1-methylindazol-5-yl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid

1-[[(E)-3-(1-methylindazol-5-yl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 171797411) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 1-[[(E)-3-(1-methylindazol-5-yl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(E)-3-(1-methylindazol-5-yl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid
PubChem CID171797411
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name1-[[(E)-3-(1-methylindazol-5-yl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid
SMILESCn1ncc2cc(/C=C/C(=O)NC3(C(=O)O)CCCCC3)ccc21
InChIInChI=1S/C18H21N3O3/c1-21-15-7-5-13(11-14(15)12-19-21)6-8-16(22)20-18(17(23)24)9-3-2-4-10-18/h5-8,11-12H,2-4,9-10H2,1H3,(H,20,22)(H,23,24)/b8-6+
InChIKeyRMSVAXRMSXCKHN-SOFGYWHQSA-N
XLogP2.49
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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AB-CHMINACA Metabolite 2
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2-(5-ethyl-1H-indazol-1-yl)-N-hydroxy-3-phenylpropanamide
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CID 54727

Frequently Asked Questions

What is the IUPAC name of 1-[[(E)-3-(1-methylindazol-5-yl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[(E)-3-(1-methylindazol-5-yl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid (CID 171797411) is 1-[[(E)-3-(1-methylindazol-5-yl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[(E)-3-(1-methylindazol-5-yl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[(E)-3-(1-methylindazol-5-yl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid is Cn1ncc2cc(/C=C/C(=O)NC3(C(=O)O)CCCCC3)ccc21.
What is the InChIKey of 1-[[(E)-3-(1-methylindazol-5-yl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is RMSVAXRMSXCKHN-SOFGYWHQSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-21-15-7-5-13(11-14(15)12-19-21)6-8-16(22)20-18(17(23)24)9-3-2-4-10-18/h5-8,11-12H,2-4,9-10H2,1H3,(H,20,22)(H,23,24)/b8-6+.
What are the key properties of 1-[[(E)-3-(1-methylindazol-5-yl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid?
1-[[(E)-3-(1-methylindazol-5-yl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 327.38 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(E)-3-(1-methylindazol-5-yl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 171797411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).