2-[[(E)-3-[1-(cyclopropylmethyl)indazol-5-yl]prop-2-enoyl]amino]cyclohexene-1-carboxylic acid

C21H23N3O3 — CID 171797380

IUPAC2-[[(E)-3-[1-(cyclopropylmethyl)indazol-5-yl]prop-2-enoyl]amino]cyclohexene-1-carboxylic acid
SMILESO=C(/C=C/c1ccc2c(cnn2CC2CC2)c1)NC1=C(C(=O)O)CCCC1
InChIInChI=1S/C21H23N3O3/c25-20(23-18-4-2-1-3-17(18)21(26)27)10-8-14-7-9-19-16(11-14)12-22-24(19)13-15-5-6-15/h7-12,15H,1-6,13H2,(H,23,25)(H,26,27)/b10-8+
InChIKeyOJLPFXSHABKZTD-CSKARUKUSA-N
MW365.43 g/mol
LogP3.49
Rot. Bonds6

About 2-[[(E)-3-[1-(cyclopropylmethyl)indazol-5-yl]prop-2-enoyl]amino]cyclohexene-1-carboxylic acid

2-[[(E)-3-[1-(cyclopropylmethyl)indazol-5-yl]prop-2-enoyl]amino]cyclohexene-1-carboxylic acid (PubChem CID 171797380) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 2-[[(E)-3-[1-(cyclopropylmethyl)indazol-5-yl]prop-2-enoyl]amino]cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name2-[[(E)-3-[1-(cyclopropylmethyl)indazol-5-yl]prop-2-enoyl]amino]cyclohexene-1-carboxylic acid
PubChem CID171797380
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name2-[[(E)-3-[1-(cyclopropylmethyl)indazol-5-yl]prop-2-enoyl]amino]cyclohexene-1-carboxylic acid
SMILESO=C(/C=C/c1ccc2c(cnn2CC2CC2)c1)NC1=C(C(=O)O)CCCC1
InChIInChI=1S/C21H23N3O3/c25-20(23-18-4-2-1-3-17(18)21(26)27)10-8-14-7-9-19-16(11-14)12-22-24(19)13-15-5-6-15/h7-12,15H,1-6,13H2,(H,23,25)(H,26,27)/b10-8+
InChIKeyOJLPFXSHABKZTD-CSKARUKUSA-N
XLogP3.49
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.49
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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Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-[1-(cyclopropylmethyl)indazol-5-yl]prop-2-enoyl]amino]cyclohexene-1-carboxylic acid?
The IUPAC name of 2-[[(E)-3-[1-(cyclopropylmethyl)indazol-5-yl]prop-2-enoyl]amino]cyclohexene-1-carboxylic acid (CID 171797380) is 2-[[(E)-3-[1-(cyclopropylmethyl)indazol-5-yl]prop-2-enoyl]amino]cyclohexene-1-carboxylic acid.
What is the SMILES notation for 2-[[(E)-3-[1-(cyclopropylmethyl)indazol-5-yl]prop-2-enoyl]amino]cyclohexene-1-carboxylic acid?
The canonical SMILES for 2-[[(E)-3-[1-(cyclopropylmethyl)indazol-5-yl]prop-2-enoyl]amino]cyclohexene-1-carboxylic acid is O=C(/C=C/c1ccc2c(cnn2CC2CC2)c1)NC1=C(C(=O)O)CCCC1.
What is the InChIKey of 2-[[(E)-3-[1-(cyclopropylmethyl)indazol-5-yl]prop-2-enoyl]amino]cyclohexene-1-carboxylic acid?
The InChIKey is OJLPFXSHABKZTD-CSKARUKUSA-N. The full InChI is InChI=1S/C21H23N3O3/c25-20(23-18-4-2-1-3-17(18)21(26)27)10-8-14-7-9-19-16(11-14)12-22-24(19)13-15-5-6-15/h7-12,15H,1-6,13H2,(H,23,25)(H,26,27)/b10-8+.
What are the key properties of 2-[[(E)-3-[1-(cyclopropylmethyl)indazol-5-yl]prop-2-enoyl]amino]cyclohexene-1-carboxylic acid?
2-[[(E)-3-[1-(cyclopropylmethyl)indazol-5-yl]prop-2-enoyl]amino]cyclohexene-1-carboxylic acid has a molecular weight of 365.43 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-[1-(cyclopropylmethyl)indazol-5-yl]prop-2-enoyl]amino]cyclohexene-1-carboxylic acid is sourced from PubChem (CID 171797380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).