(E)-3-(1H-indol-2-yl)-2-methylprop-2-enal

C12H11NO — CID 142626231

IUPAC(E)-3-(1H-indol-2-yl)-2-methylprop-2-enal
SMILESC/C(C=O)=C\c1cc2ccccc2[nH]1
InChIInChI=1S/C12H11NO/c1-9(8-14)6-11-7-10-4-2-3-5-12(10)13-11/h2-8,13H,1H3/b9-6+
InChIKeyHBJATKMOFCQBLR-RMKNXTFCSA-N
MW185.23 g/mol
LogP2.77
Rot. Bonds2

About (E)-3-(1H-indol-2-yl)-2-methylprop-2-enal

(E)-3-(1H-indol-2-yl)-2-methylprop-2-enal (PubChem CID 142626231) has the molecular formula C12H11NO and a molecular weight of 185.23 g/mol. Its IUPAC name is (E)-3-(1H-indol-2-yl)-2-methylprop-2-enal.

Molecular Properties

Compound Name(E)-3-(1H-indol-2-yl)-2-methylprop-2-enal
PubChem CID142626231
Molecular FormulaC12H11NO
Molecular Weight185.23 g/mol
Exact Mass185.08
IUPAC Name(E)-3-(1H-indol-2-yl)-2-methylprop-2-enal
SMILESC/C(C=O)=C\c1cc2ccccc2[nH]1
InChIInChI=1S/C12H11NO/c1-9(8-14)6-11-7-10-4-2-3-5-12(10)13-11/h2-8,13H,1H3/b9-6+
InChIKeyHBJATKMOFCQBLR-RMKNXTFCSA-N
XLogP2.77
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(2-nitroprop-1-enyl)-1H-indole
CID 140830257
3-(1H-indol-2-yl)-2-sulfanylprop-2-enoic acid
CID 73474273
methyl (Z)-2-chloro-3-(1H-indol-2-yl)prop-2-enoate
CID 23544871
2-[2,2-bis(trifluoromethylsulfonyl)ethenyl]-1H-indole
CID 87352678
[(Z)-1-[(2Z)-2-ethylidenehydrazinyl]-2-(1H-indol-2-yl)ethenyl] acetate
CID 134921355
dihydroxy(oxo)phosphanium;bis(1H-indole-2-carbaldehyde);1H-pyrrole
CID 174598313
ethane;[(E)-3-(1H-indol-2-yl)prop-2-enyl] acetate
CID 143581966
1H-indole-2-carbaldehyde;1-(1H-indol-2-yl)-N,N-dimethylmethanamine
CID 165076117
N-(1H-indol-2-ylmethylideneamino)-N-methylmethanamine
CID 137238408
N-[(E)-1H-indol-2-ylmethylideneamino]-N-methylmethanamine
CID 136951952
ethane;2-[(E)-2-(4-methoxyphenyl)ethenyl]-1H-indole
CID 143581960
1-(1H-indol-2-yl)-N-propan-2-ylmethanimine;methane
CID 161223571

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1H-indol-2-yl)-2-methylprop-2-enal?
The IUPAC name of (E)-3-(1H-indol-2-yl)-2-methylprop-2-enal (CID 142626231) is (E)-3-(1H-indol-2-yl)-2-methylprop-2-enal.
What is the SMILES notation for (E)-3-(1H-indol-2-yl)-2-methylprop-2-enal?
The canonical SMILES for (E)-3-(1H-indol-2-yl)-2-methylprop-2-enal is C/C(C=O)=C\c1cc2ccccc2[nH]1.
What is the InChIKey of (E)-3-(1H-indol-2-yl)-2-methylprop-2-enal?
The InChIKey is HBJATKMOFCQBLR-RMKNXTFCSA-N. The full InChI is InChI=1S/C12H11NO/c1-9(8-14)6-11-7-10-4-2-3-5-12(10)13-11/h2-8,13H,1H3/b9-6+.
What are the key properties of (E)-3-(1H-indol-2-yl)-2-methylprop-2-enal?
(E)-3-(1H-indol-2-yl)-2-methylprop-2-enal has a molecular weight of 185.23 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1H-indol-2-yl)-2-methylprop-2-enal is sourced from PubChem (CID 142626231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).