2-(3,7-dimethyl-1H-indol-2-yl)acetaldehyde

C12H13NO — CID 112710904

IUPAC2-(3,7-dimethyl-1H-indol-2-yl)acetaldehyde
SMILESCc1c(CC=O)[nH]c2c(C)cccc12
InChIInChI=1S/C12H13NO/c1-8-4-3-5-10-9(2)11(6-7-14)13-12(8)10/h3-5,7,13H,6H2,1-2H3
InChIKeyMVNRBPJBERIZMD-UHFFFAOYSA-N
MW187.24 g/mol
LogP2.53
Rot. Bonds2

About 2-(3,7-dimethyl-1H-indol-2-yl)acetaldehyde

2-(3,7-dimethyl-1H-indol-2-yl)acetaldehyde (PubChem CID 112710904) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is 2-(3,7-dimethyl-1H-indol-2-yl)acetaldehyde.

Molecular Properties

Compound Name2-(3,7-dimethyl-1H-indol-2-yl)acetaldehyde
PubChem CID112710904
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name2-(3,7-dimethyl-1H-indol-2-yl)acetaldehyde
SMILESCc1c(CC=O)[nH]c2c(C)cccc12
InChIInChI=1S/C12H13NO/c1-8-4-3-5-10-9(2)11(6-7-14)13-12(8)10/h3-5,7,13H,6H2,1-2H3
InChIKeyMVNRBPJBERIZMD-UHFFFAOYSA-N
XLogP2.53
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,7-dimethyl-1H-indole-2-carboxylic acid;ethane
CID 145321259
2-(5-chloro-3-methyl-1H-indol-2-yl)acetaldehyde
CID 112711564
2-tert-butyl-3,7-dimethyl-1H-indole
CID 59397804
1-(3-bromo-7-methyl-1H-indol-2-yl)-N-methylmethanamine
CID 84634869
ethyl 2-(3,7-dimethyl-1H-indol-2-yl)-2-oxoacetate
CID 115072795
7-methyl-9-azaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene-12,19,22,29-tetrone
CID 19431832
2-(7-methoxy-2-methyl-1H-indol-3-yl)acetaldehyde
CID 112710911
8-methyl-1-propyl-2,9-dihydropyrido[3,4-b]indol-3-one
CID 115043749
N,N-diethyl-2,7-dimethyl-1H-indole-3-carboxamide
CID 110855138
N-[(2,7-dimethyl-1H-indol-3-yl)methyl]ethanamine
CID 65335557
8-methyl-2,9-dihydropyrido[3,4-b]indol-1-one
CID 115021368
4-amino-8-methyl-1H-quinolin-2-one
CID 14627645

Frequently Asked Questions

What is the IUPAC name of 2-(3,7-dimethyl-1H-indol-2-yl)acetaldehyde?
The IUPAC name of 2-(3,7-dimethyl-1H-indol-2-yl)acetaldehyde (CID 112710904) is 2-(3,7-dimethyl-1H-indol-2-yl)acetaldehyde.
What is the SMILES notation for 2-(3,7-dimethyl-1H-indol-2-yl)acetaldehyde?
The canonical SMILES for 2-(3,7-dimethyl-1H-indol-2-yl)acetaldehyde is Cc1c(CC=O)[nH]c2c(C)cccc12.
What is the InChIKey of 2-(3,7-dimethyl-1H-indol-2-yl)acetaldehyde?
The InChIKey is MVNRBPJBERIZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO/c1-8-4-3-5-10-9(2)11(6-7-14)13-12(8)10/h3-5,7,13H,6H2,1-2H3.
What are the key properties of 2-(3,7-dimethyl-1H-indol-2-yl)acetaldehyde?
2-(3,7-dimethyl-1H-indol-2-yl)acetaldehyde has a molecular weight of 187.24 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,7-dimethyl-1H-indol-2-yl)acetaldehyde is sourced from PubChem (CID 112710904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).