1-[3-(2-chlorophenoxy)propyl]-2-methylindole-3-carbaldehyde

C19H18ClNO2 — CID 53277875

IUPAC1-[3-(2-chlorophenoxy)propyl]-2-methylindole-3-carbaldehyde
SMILESCc1c(C=O)c2ccccc2n1CCCOc1ccccc1Cl
InChIInChI=1S/C19H18ClNO2/c1-14-16(13-22)15-7-2-4-9-18(15)21(14)11-6-12-23-19-10-5-3-8-17(19)20/h2-5,7-10,13H,6,11-12H2,1H3
InChIKeyBYOVAGRNCHIYSU-UHFFFAOYSA-N
MW327.81 g/mol
LogP4.88
Rot. Bonds6

About 1-[3-(2-chlorophenoxy)propyl]-2-methylindole-3-carbaldehyde

1-[3-(2-chlorophenoxy)propyl]-2-methylindole-3-carbaldehyde (PubChem CID 53277875) has the molecular formula C19H18ClNO2 and a molecular weight of 327.81 g/mol. Its IUPAC name is 1-[3-(2-chlorophenoxy)propyl]-2-methylindole-3-carbaldehyde.

Molecular Properties

Compound Name1-[3-(2-chlorophenoxy)propyl]-2-methylindole-3-carbaldehyde
PubChem CID53277875
Molecular FormulaC19H18ClNO2
Molecular Weight327.81 g/mol
Exact Mass327.10
IUPAC Name1-[3-(2-chlorophenoxy)propyl]-2-methylindole-3-carbaldehyde
SMILESCc1c(C=O)c2ccccc2n1CCCOc1ccccc1Cl
InChIInChI=1S/C19H18ClNO2/c1-14-16(13-22)15-7-2-4-9-18(15)21(14)11-6-12-23-19-10-5-3-8-17(19)20/h2-5,7-10,13H,6,11-12H2,1H3
InChIKeyBYOVAGRNCHIYSU-UHFFFAOYSA-N
XLogP4.88
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(2-methoxyphenoxy)propyl]-2-methylindole-3-carbaldehyde
CID 2197795
1-(3-methoxypropyl)-2-methylindole-3-carbaldehyde
CID 59177546
1-[1-[3-(2-chlorophenoxy)propyl]-2-methylindol-3-yl]ethanone
CID 21380832
5-[[1-[2-(2-chlorophenoxy)ethyl]-2-methylindol-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 35261136
1-[2-(2-chlorophenoxy)ethyl]-2-methylindole-3-carbonitrile
CID 951782
1-[(3,4-dichlorophenyl)methyl]-2-methylindole-3-carbaldehyde
CID 879291
2-(3-formyl-2-methylindol-1-yl)ethyl 4-methylbenzenesulfonate
CID 88500596
3-[3-(2-chlorophenoxy)propyl]-1,3-benzothiazol-2-one
CID 3898051
2-methyl-1-[2-[3-(trifluoromethyl)phenoxy]ethyl]indole-3-carbaldehyde
CID 150305431
2-(3-formyl-2-methylindol-1-yl)acetate
CID 5175467
methyl 3-[2-(3-formyl-2-methylindol-1-yl)ethoxy]benzoate
CID 176898922
2-methyl-1-[[(2S)-oxiran-2-yl]methyl]indole-3-carbaldehyde
CID 51674653

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-chlorophenoxy)propyl]-2-methylindole-3-carbaldehyde?
The IUPAC name of 1-[3-(2-chlorophenoxy)propyl]-2-methylindole-3-carbaldehyde (CID 53277875) is 1-[3-(2-chlorophenoxy)propyl]-2-methylindole-3-carbaldehyde.
What is the SMILES notation for 1-[3-(2-chlorophenoxy)propyl]-2-methylindole-3-carbaldehyde?
The canonical SMILES for 1-[3-(2-chlorophenoxy)propyl]-2-methylindole-3-carbaldehyde is Cc1c(C=O)c2ccccc2n1CCCOc1ccccc1Cl.
What is the InChIKey of 1-[3-(2-chlorophenoxy)propyl]-2-methylindole-3-carbaldehyde?
The InChIKey is BYOVAGRNCHIYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO2/c1-14-16(13-22)15-7-2-4-9-18(15)21(14)11-6-12-23-19-10-5-3-8-17(19)20/h2-5,7-10,13H,6,11-12H2,1H3.
What are the key properties of 1-[3-(2-chlorophenoxy)propyl]-2-methylindole-3-carbaldehyde?
1-[3-(2-chlorophenoxy)propyl]-2-methylindole-3-carbaldehyde has a molecular weight of 327.81 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-chlorophenoxy)propyl]-2-methylindole-3-carbaldehyde is sourced from PubChem (CID 53277875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).