methyl 3-formyl-1-propan-2-ylindole-5-carboxylate

C14H15NO3 — CID 90356150

IUPACmethyl 3-formyl-1-propan-2-ylindole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c(C=O)cn2C(C)C
InChIInChI=1S/C14H15NO3/c1-9(2)15-7-11(8-16)12-6-10(14(17)18-3)4-5-13(12)15/h4-9H,1-3H3
InChIKeyLOVWMNDNEPBQNQ-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.82
Rot. Bonds3

About methyl 3-formyl-1-propan-2-ylindole-5-carboxylate

methyl 3-formyl-1-propan-2-ylindole-5-carboxylate (PubChem CID 90356150) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is methyl 3-formyl-1-propan-2-ylindole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-formyl-1-propan-2-ylindole-5-carboxylate
PubChem CID90356150
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Namemethyl 3-formyl-1-propan-2-ylindole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c(C=O)cn2C(C)C
InChIInChI=1S/C14H15NO3/c1-9(2)15-7-11(8-16)12-6-10(14(17)18-3)4-5-13(12)15/h4-9H,1-3H3
InChIKeyLOVWMNDNEPBQNQ-UHFFFAOYSA-N
XLogP2.82
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-benzoyl-3-formylindole-5-carboxylate
CID 141446667
1-propan-2-yl-5-(2,3,4-trifluorophenyl)indole-3-carbaldehyde
CID 86685273
methyl 4-formyl-3-iodobenzoate
CID 131403378
methyl 4-ethynyl-3-formylbenzoate
CID 178201650
methyl 3-(bromomethyl)-4-formylbenzoate
CID 88552817
3-(hydroxymethyl)-1-propan-2-ylindole-5-carboxylic acid
CID 117175803
methyl 4-ethyl-3-formylbenzoate
CID 91332052
methyl 3-formyl-4-(4-methylphenyl)benzoate
CID 156580319
methyl 7-bromo-3-formyl-1-methylindole-5-carboxylate
CID 166004788
sodium;3-formyl-4-propan-2-yloxybenzoic acid;methyl 3-formyl-4-propan-2-yloxybenzoate;hydroxide
CID 159706911
methyl 4-[6-(methanesulfonamido)-1-propan-2-ylindol-3-yl]benzoate
CID 67101095
dimethyl 9-(4-cyanophenyl)carbazole-3,6-dicarboxylate
CID 146674997

Frequently Asked Questions

What is the IUPAC name of methyl 3-formyl-1-propan-2-ylindole-5-carboxylate?
The IUPAC name of methyl 3-formyl-1-propan-2-ylindole-5-carboxylate (CID 90356150) is methyl 3-formyl-1-propan-2-ylindole-5-carboxylate.
What is the SMILES notation for methyl 3-formyl-1-propan-2-ylindole-5-carboxylate?
The canonical SMILES for methyl 3-formyl-1-propan-2-ylindole-5-carboxylate is COC(=O)c1ccc2c(c1)c(C=O)cn2C(C)C.
What is the InChIKey of methyl 3-formyl-1-propan-2-ylindole-5-carboxylate?
The InChIKey is LOVWMNDNEPBQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-9(2)15-7-11(8-16)12-6-10(14(17)18-3)4-5-13(12)15/h4-9H,1-3H3.
What are the key properties of methyl 3-formyl-1-propan-2-ylindole-5-carboxylate?
methyl 3-formyl-1-propan-2-ylindole-5-carboxylate has a molecular weight of 245.28 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-formyl-1-propan-2-ylindole-5-carboxylate is sourced from PubChem (CID 90356150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).