2-[5-methoxy-2-methyl-1-(3-phenylprop-2-enoyl)indol-3-yl]acetaldehyde

C21H19NO3 — CID 162976406

IUPAC2-[5-methoxy-2-methyl-1-(3-phenylprop-2-enoyl)indol-3-yl]acetaldehyde
SMILESCOc1ccc2c(c1)c(CC=O)c(C)n2C(=O)C=Cc1ccccc1
InChIInChI=1S/C21H19NO3/c1-15-18(12-13-23)19-14-17(25-2)9-10-20(19)22(15)21(24)11-8-16-6-4-3-5-7-16/h3-11,13-14H,12H2,1-2H3
InChIKeyNMXOWKFLOZANKQ-UHFFFAOYSA-N
MW333.39 g/mol
LogP4.05
Rot. Bonds5

About 2-[5-methoxy-2-methyl-1-(3-phenylprop-2-enoyl)indol-3-yl]acetaldehyde

2-[5-methoxy-2-methyl-1-(3-phenylprop-2-enoyl)indol-3-yl]acetaldehyde (PubChem CID 162976406) has the molecular formula C21H19NO3 and a molecular weight of 333.39 g/mol. Its IUPAC name is 2-[5-methoxy-2-methyl-1-(3-phenylprop-2-enoyl)indol-3-yl]acetaldehyde.

Molecular Properties

Compound Name2-[5-methoxy-2-methyl-1-(3-phenylprop-2-enoyl)indol-3-yl]acetaldehyde
PubChem CID162976406
Molecular FormulaC21H19NO3
Molecular Weight333.39 g/mol
Exact Mass333.14
IUPAC Name2-[5-methoxy-2-methyl-1-(3-phenylprop-2-enoyl)indol-3-yl]acetaldehyde
SMILESCOc1ccc2c(c1)c(CC=O)c(C)n2C(=O)C=Cc1ccccc1
InChIInChI=1S/C21H19NO3/c1-15-18(12-13-23)19-14-17(25-2)9-10-20(19)22(15)21(24)11-8-16-6-4-3-5-7-16/h3-11,13-14H,12H2,1-2H3
InChIKeyNMXOWKFLOZANKQ-UHFFFAOYSA-N
XLogP4.05
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(E)-1-(5-methoxy-2,3-dimethylindol-1-yl)-3-phenylprop-2-en-1-one
CID 142885299
ethanesulfonic acid;2-[5-methoxy-2-methyl-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]acetamide
CID 172685117
(E)-1-(5-methoxy-2-methyl-3-propan-2-ylindol-1-yl)-3-phenylprop-2-en-1-one
CID 21136092
2-(4-butoxyphenyl)-N-hydroxyacetamide;2-[5-methoxy-2-methyl-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]acetic acid
CID 87428484
2-[5-methoxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetaldehyde
CID 118618271
1-[3-[2-[2-(cyclohexylmethyl)piperidin-1-yl]ethyl]-5-methoxy-2-methylindol-1-yl]-3-phenylprop-2-en-1-one
CID 54554197
2-[7-methyl-6-[(E)-3-phenylprop-2-enoyl]-2,3-dihydro-[1,4]dioxino[2,3-f]indol-8-yl]acetic acid
CID 21395956
2-[5-methoxy-2-methyl-1-(2-phenoxyacetyl)indol-3-yl]acetic acid
CID 154140708
2-[4-[[1-[(E)-but-2-enoyl]-5-methoxy-2-methylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 142110832
methyl 2-(1-acetyl-5-methoxy-2-methylindol-3-yl)acetate
CID 131851971
[3-[2-[di(propan-2-yl)amino]ethyl]-5-methoxy-2-methylindol-1-yl]-phenylmethanone
CID 21313355
oxan-2-ylmethyl 2-[5-hydroxy-2-methyl-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]acetate
CID 89057186

Frequently Asked Questions

What is the IUPAC name of 2-[5-methoxy-2-methyl-1-(3-phenylprop-2-enoyl)indol-3-yl]acetaldehyde?
The IUPAC name of 2-[5-methoxy-2-methyl-1-(3-phenylprop-2-enoyl)indol-3-yl]acetaldehyde (CID 162976406) is 2-[5-methoxy-2-methyl-1-(3-phenylprop-2-enoyl)indol-3-yl]acetaldehyde.
What is the SMILES notation for 2-[5-methoxy-2-methyl-1-(3-phenylprop-2-enoyl)indol-3-yl]acetaldehyde?
The canonical SMILES for 2-[5-methoxy-2-methyl-1-(3-phenylprop-2-enoyl)indol-3-yl]acetaldehyde is COc1ccc2c(c1)c(CC=O)c(C)n2C(=O)C=Cc1ccccc1.
What is the InChIKey of 2-[5-methoxy-2-methyl-1-(3-phenylprop-2-enoyl)indol-3-yl]acetaldehyde?
The InChIKey is NMXOWKFLOZANKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO3/c1-15-18(12-13-23)19-14-17(25-2)9-10-20(19)22(15)21(24)11-8-16-6-4-3-5-7-16/h3-11,13-14H,12H2,1-2H3.
What are the key properties of 2-[5-methoxy-2-methyl-1-(3-phenylprop-2-enoyl)indol-3-yl]acetaldehyde?
2-[5-methoxy-2-methyl-1-(3-phenylprop-2-enoyl)indol-3-yl]acetaldehyde has a molecular weight of 333.39 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methoxy-2-methyl-1-(3-phenylprop-2-enoyl)indol-3-yl]acetaldehyde is sourced from PubChem (CID 162976406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).