1H-indol-2-amine;2-methylprop-2-enoic acid

C12H14N2O2 — CID 159290995

IUPAC1H-indol-2-amine;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.Nc1cc2ccccc2[nH]1
InChIInChI=1S/C8H8N2.C4H6O2/c9-8-5-6-3-1-2-4-7(6)10-8;1-3(2)4(5)6/h1-5,10H,9H2;1H2,2H3,(H,5,6)
InChIKeyLACRLLBFAWWQKX-UHFFFAOYSA-N
MW218.26 g/mol
LogP2.40
Rot. Bonds1

About 1H-indol-2-amine;2-methylprop-2-enoic acid

1H-indol-2-amine;2-methylprop-2-enoic acid (PubChem CID 159290995) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 1H-indol-2-amine;2-methylprop-2-enoic acid.

Molecular Properties

Compound Name1H-indol-2-amine;2-methylprop-2-enoic acid
PubChem CID159290995
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name1H-indol-2-amine;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.Nc1cc2ccccc2[nH]1
InChIInChI=1S/C8H8N2.C4H6O2/c9-8-5-6-3-1-2-4-7(6)10-8;1-3(2)4(5)6/h1-5,10H,9H2;1H2,2H3,(H,5,6)
InChIKeyLACRLLBFAWWQKX-UHFFFAOYSA-N
XLogP2.40
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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 1H-indol-2-amine;2-methylprop-2-enoic acid?
The IUPAC name of 1H-indol-2-amine;2-methylprop-2-enoic acid (CID 159290995) is 1H-indol-2-amine;2-methylprop-2-enoic acid.
What is the SMILES notation for 1H-indol-2-amine;2-methylprop-2-enoic acid?
The canonical SMILES for 1H-indol-2-amine;2-methylprop-2-enoic acid is C=C(C)C(=O)O.Nc1cc2ccccc2[nH]1.
What is the InChIKey of 1H-indol-2-amine;2-methylprop-2-enoic acid?
The InChIKey is LACRLLBFAWWQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2.C4H6O2/c9-8-5-6-3-1-2-4-7(6)10-8;1-3(2)4(5)6/h1-5,10H,9H2;1H2,2H3,(H,5,6).
What are the key properties of 1H-indol-2-amine;2-methylprop-2-enoic acid?
1H-indol-2-amine;2-methylprop-2-enoic acid has a molecular weight of 218.26 g/mol, XLogP of 2.40, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indol-2-amine;2-methylprop-2-enoic acid is sourced from PubChem (CID 159290995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).