2-[(3-chlorophenyl)methyl]-3-(1H-indol-3-yl)propanal

C18H16ClNO — CID 174572153

IUPAC2-[(3-chlorophenyl)methyl]-3-(1H-indol-3-yl)propanal
SMILESO=CC(Cc1cccc(Cl)c1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C18H16ClNO/c19-16-5-3-4-13(10-16)8-14(12-21)9-15-11-20-18-7-2-1-6-17(15)18/h1-7,10-12,14,20H,8-9H2
InChIKeyINYRVPYRASFHCU-UHFFFAOYSA-N
MW297.79 g/mol
LogP4.42
Rot. Bonds5

About 2-[(3-chlorophenyl)methyl]-3-(1H-indol-3-yl)propanal

2-[(3-chlorophenyl)methyl]-3-(1H-indol-3-yl)propanal (PubChem CID 174572153) has the molecular formula C18H16ClNO and a molecular weight of 297.79 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-3-(1H-indol-3-yl)propanal.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-3-(1H-indol-3-yl)propanal
PubChem CID174572153
Molecular FormulaC18H16ClNO
Molecular Weight297.79 g/mol
Exact Mass297.09
IUPAC Name2-[(3-chlorophenyl)methyl]-3-(1H-indol-3-yl)propanal
SMILESO=CC(Cc1cccc(Cl)c1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C18H16ClNO/c19-16-5-3-4-13(10-16)8-14(12-21)9-15-11-20-18-7-2-1-6-17(15)18/h1-7,10-12,14,20H,8-9H2
InChIKeyINYRVPYRASFHCU-UHFFFAOYSA-N
XLogP4.42
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-chlorophenyl)methyl]-3-(1H-indol-3-yl)propanal
CID 174572112
1-[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]-2-(1H-indol-3-yl)ethanamine
CID 134083466
2-(1H-indol-3-yl)ethane-1,1-diol
CID 21400411
2-amino-3-(1H-indol-3-yl)propanal;methanol
CID 144925794
(3-chlorophenyl)methyl 4-(1H-indol-3-yl)butanoate
CID 7541533
2-amino-3-(1H-indol-3-yl)propanal;methoxymethane
CID 144925786
(1S)-1-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethanamine;hydrochloride
CID 52994503
(2R)-2-[[2-[(3-chlorophenyl)methoxy]naphthalen-1-yl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51992328
methyl 2-[(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(1H-indol-3-yl)propanoate
CID 4049911
2-(3-chlorophenyl)ethyl 4-(1H-indol-3-yl)butanedithioate
CID 58171229
2-amino-N-[2-formyl-3-(1H-indol-3-yl)propyl]-4-oxobutanamide
CID 142905647
N-[(Z)-(3-chlorophenyl)methylideneamino]-2-(1H-indol-3-yl)acetamide
CID 42034300

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-3-(1H-indol-3-yl)propanal?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-3-(1H-indol-3-yl)propanal (CID 174572153) is 2-[(3-chlorophenyl)methyl]-3-(1H-indol-3-yl)propanal.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-3-(1H-indol-3-yl)propanal?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-3-(1H-indol-3-yl)propanal is O=CC(Cc1cccc(Cl)c1)Cc1c[nH]c2ccccc12.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-3-(1H-indol-3-yl)propanal?
The InChIKey is INYRVPYRASFHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO/c19-16-5-3-4-13(10-16)8-14(12-21)9-15-11-20-18-7-2-1-6-17(15)18/h1-7,10-12,14,20H,8-9H2.
What are the key properties of 2-[(3-chlorophenyl)methyl]-3-(1H-indol-3-yl)propanal?
2-[(3-chlorophenyl)methyl]-3-(1H-indol-3-yl)propanal has a molecular weight of 297.79 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl]-3-(1H-indol-3-yl)propanal is sourced from PubChem (CID 174572153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).