2,3-diethyl-1H-indole;hydrate

C12H17NO — CID 70606554

IUPAC2,3-diethyl-1H-indole;hydrate
SMILESCCc1[nH]c2ccccc2c1CC.O
InChIInChI=1S/C12H15N.H2O/c1-3-9-10-7-5-6-8-12(10)13-11(9)4-2;/h5-8,13H,3-4H2,1-2H3;1H2
InChIKeyYHIGIZWIFQPCJC-UHFFFAOYSA-N
MW191.27 g/mol
LogP2.47
Rot. Bonds2

About 2,3-diethyl-1H-indole;hydrate

2,3-diethyl-1H-indole;hydrate (PubChem CID 70606554) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 2,3-diethyl-1H-indole;hydrate.

Molecular Properties

Compound Name2,3-diethyl-1H-indole;hydrate
PubChem CID70606554
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name2,3-diethyl-1H-indole;hydrate
SMILESCCc1[nH]c2ccccc2c1CC.O
InChIInChI=1S/C12H15N.H2O/c1-3-9-10-7-5-6-8-12(10)13-11(9)4-2;/h5-8,13H,3-4H2,1-2H3;1H2
InChIKeyYHIGIZWIFQPCJC-UHFFFAOYSA-N
XLogP2.47
TPSA47.29 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-2-propyl-1H-indole
CID 65335384
1-(3-ethyl-1H-indol-2-yl)-N,N-dimethylmethanamine
CID 71197818
2-benzyl-3-ethyl-1H-indole
CID 13115106
3-ethyl-1H-indole-2-carbonitrile
CID 89048363
3-ethyl-2-methyl-1H-indole;propane
CID 156727003
1,2-diethyl-3H-benzo[e]indole
CID 175675424
ethyl 2-(3-ethyl-1H-indol-2-yl)acetate
CID 15424486
2-ethyl-3-(trifluoromethyl)-1H-indole
CID 147285687
bis(9H-carbazole);propane
CID 90987002
2-benzyl-3-ethyl-1H-quinolin-4-one
CID 131850781
2-(dimethoxymethyl)-3-ethyl-1H-indole
CID 134907125
3-[(Z)-but-1-enyl]-2-ethyl-1H-indole
CID 143650330

Frequently Asked Questions

What is the IUPAC name of 2,3-diethyl-1H-indole;hydrate?
The IUPAC name of 2,3-diethyl-1H-indole;hydrate (CID 70606554) is 2,3-diethyl-1H-indole;hydrate.
What is the SMILES notation for 2,3-diethyl-1H-indole;hydrate?
The canonical SMILES for 2,3-diethyl-1H-indole;hydrate is CCc1[nH]c2ccccc2c1CC.O.
What is the InChIKey of 2,3-diethyl-1H-indole;hydrate?
The InChIKey is YHIGIZWIFQPCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N.H2O/c1-3-9-10-7-5-6-8-12(10)13-11(9)4-2;/h5-8,13H,3-4H2,1-2H3;1H2.
What are the key properties of 2,3-diethyl-1H-indole;hydrate?
2,3-diethyl-1H-indole;hydrate has a molecular weight of 191.27 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diethyl-1H-indole;hydrate is sourced from PubChem (CID 70606554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).