(E)-3-(5-amino-1H-indol-3-yl)prop-2-enoic acid;hydrochloride

C11H11ClN2O2 — CID 170872349

IUPAC(E)-3-(5-amino-1H-indol-3-yl)prop-2-enoic acid;hydrochloride
SMILESCl.Nc1ccc2[nH]cc(/C=C/C(=O)O)c2c1
InChIInChI=1S/C11H10N2O2.ClH/c12-8-2-3-10-9(5-8)7(6-13-10)1-4-11(14)15;/h1-6,13H,12H2,(H,14,15);1H/b4-1+;
InChIKeyMJFYAIFSRAHPDE-DYVSEJHDSA-N
MW238.67 g/mol
LogP2.27
Rot. Bonds2

About (E)-3-(5-amino-1H-indol-3-yl)prop-2-enoic acid;hydrochloride

(E)-3-(5-amino-1H-indol-3-yl)prop-2-enoic acid;hydrochloride (PubChem CID 170872349) has the molecular formula C11H11ClN2O2 and a molecular weight of 238.67 g/mol. Its IUPAC name is (E)-3-(5-amino-1H-indol-3-yl)prop-2-enoic acid;hydrochloride.

Molecular Properties

Compound Name(E)-3-(5-amino-1H-indol-3-yl)prop-2-enoic acid;hydrochloride
PubChem CID170872349
Molecular FormulaC11H11ClN2O2
Molecular Weight238.67 g/mol
Exact Mass238.05
IUPAC Name(E)-3-(5-amino-1H-indol-3-yl)prop-2-enoic acid;hydrochloride
SMILESCl.Nc1ccc2[nH]cc(/C=C/C(=O)O)c2c1
InChIInChI=1S/C11H10N2O2.ClH/c12-8-2-3-10-9(5-8)7(6-13-10)1-4-11(14)15;/h1-6,13H,12H2,(H,14,15);1H/b4-1+;
InChIKeyMJFYAIFSRAHPDE-DYVSEJHDSA-N
XLogP2.27
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.67
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[5-(trifluoromethyl)-1H-indol-3-yl]prop-2-enoic acid
CID 83971109
2-(5-amino-1H-indol-3-yl)acetic acid
CID 24974925
(E)-3-(6-bromo-1H-indol-3-yl)prop-2-enoic acid
CID 14847255
(E)-3-(4-amino-2-bromophenyl)prop-2-enoic acid
CID 131240155
5-amino-1H-indole-3-carboxylate
CID 36690512
(E)-3-(6-cyano-1H-indol-3-yl)prop-2-enoic acid
CID 69013043
(E)-3-(4,5,6,7-tetradeuterio-1H-indol-3-yl)prop-2-enoic acid
CID 172653201
(E)-3-(5-amino-2-hydrazinylphenyl)prop-2-enoic acid
CID 131243508
ethyl (E)-3-(5-fluoro-1H-indol-3-yl)prop-2-enoate
CID 171922360
methyl 3-(5-chloro-1H-indol-3-yl)prop-2-enoate
CID 66662365
(E)-3-(6-cyano-5-fluoro-1H-indol-3-yl)prop-2-enoic acid
CID 68634468
3-[4-amino-2-(2-chloroethyl)phenyl]prop-2-enoic acid
CID 67571447

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-amino-1H-indol-3-yl)prop-2-enoic acid;hydrochloride?
The IUPAC name of (E)-3-(5-amino-1H-indol-3-yl)prop-2-enoic acid;hydrochloride (CID 170872349) is (E)-3-(5-amino-1H-indol-3-yl)prop-2-enoic acid;hydrochloride.
What is the SMILES notation for (E)-3-(5-amino-1H-indol-3-yl)prop-2-enoic acid;hydrochloride?
The canonical SMILES for (E)-3-(5-amino-1H-indol-3-yl)prop-2-enoic acid;hydrochloride is Cl.Nc1ccc2[nH]cc(/C=C/C(=O)O)c2c1.
What is the InChIKey of (E)-3-(5-amino-1H-indol-3-yl)prop-2-enoic acid;hydrochloride?
The InChIKey is MJFYAIFSRAHPDE-DYVSEJHDSA-N. The full InChI is InChI=1S/C11H10N2O2.ClH/c12-8-2-3-10-9(5-8)7(6-13-10)1-4-11(14)15;/h1-6,13H,12H2,(H,14,15);1H/b4-1+;.
What are the key properties of (E)-3-(5-amino-1H-indol-3-yl)prop-2-enoic acid;hydrochloride?
(E)-3-(5-amino-1H-indol-3-yl)prop-2-enoic acid;hydrochloride has a molecular weight of 238.67 g/mol, XLogP of 2.27, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-amino-1H-indol-3-yl)prop-2-enoic acid;hydrochloride is sourced from PubChem (CID 170872349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).