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

C18H16ClNO — CID 174572112

IUPAC2-[(2-chlorophenyl)methyl]-3-(1H-indol-3-yl)propanal
SMILESO=CC(Cc1ccccc1Cl)Cc1c[nH]c2ccccc12
InChIInChI=1S/C18H16ClNO/c19-17-7-3-1-5-14(17)9-13(12-21)10-15-11-20-18-8-4-2-6-16(15)18/h1-8,11-13,20H,9-10H2
InChIKeyGIFAYSQUWQPOCI-UHFFFAOYSA-N
MW297.79 g/mol
LogP4.42
Rot. Bonds5

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

2-[(2-chlorophenyl)methyl]-3-(1H-indol-3-yl)propanal (PubChem CID 174572112) has the molecular formula C18H16ClNO and a molecular weight of 297.79 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl]-3-(1H-indol-3-yl)propanal.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl]-3-(1H-indol-3-yl)propanal
PubChem CID174572112
Molecular FormulaC18H16ClNO
Molecular Weight297.79 g/mol
Exact Mass297.09
IUPAC Name2-[(2-chlorophenyl)methyl]-3-(1H-indol-3-yl)propanal
SMILESO=CC(Cc1ccccc1Cl)Cc1c[nH]c2ccccc12
InChIInChI=1S/C18H16ClNO/c19-17-7-3-1-5-14(17)9-13(12-21)10-15-11-20-18-8-4-2-6-16(15)18/h1-8,11-13,20H,9-10H2
InChIKeyGIFAYSQUWQPOCI-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-[(3-chlorophenyl)methyl]-3-(1H-indol-3-yl)propanal
CID 174572153
2-amino-N-[2-formyl-3-(1H-indol-3-yl)propyl]-4-oxobutanamide
CID 142905647
2-amino-3-(1H-indol-3-yl)propanal;methanol
CID 144925794
2-(2-chlorophenyl)-N-(1H-indol-3-ylmethyl)acetamide
CID 110673257
2-amino-3-(1H-indol-3-yl)propanal;methoxymethane
CID 144925786
(2S)-3-(1H-indol-3-yl)-2-(1H-indol-3-ylamino)propanal
CID 88877351
(2S)-2-amino-N-(2,6-dichlorophenyl)-3-(1H-indol-3-yl)propanamide
CID 22691619
(2S)-2-[3-(2-chlorophenyl)propanoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 41119859
2-(1H-indol-3-yl)ethane-1,1-diol
CID 21400411
(2R)-2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 2304951
(2-chlorophenyl)methyl 2-benzamido-3-(1H-indol-3-yl)propanoate
CID 19003113
N-[(1S)-2-(1H-indol-3-yl)-1-(methylamino)ethyl]formamide
CID 89381035

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl]-3-(1H-indol-3-yl)propanal?
The IUPAC name of 2-[(2-chlorophenyl)methyl]-3-(1H-indol-3-yl)propanal (CID 174572112) is 2-[(2-chlorophenyl)methyl]-3-(1H-indol-3-yl)propanal.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl]-3-(1H-indol-3-yl)propanal?
The canonical SMILES for 2-[(2-chlorophenyl)methyl]-3-(1H-indol-3-yl)propanal is O=CC(Cc1ccccc1Cl)Cc1c[nH]c2ccccc12.
What is the InChIKey of 2-[(2-chlorophenyl)methyl]-3-(1H-indol-3-yl)propanal?
The InChIKey is GIFAYSQUWQPOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO/c19-17-7-3-1-5-14(17)9-13(12-21)10-15-11-20-18-8-4-2-6-16(15)18/h1-8,11-13,20H,9-10H2.
What are the key properties of 2-[(2-chlorophenyl)methyl]-3-(1H-indol-3-yl)propanal?
2-[(2-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-[(2-chlorophenyl)methyl]-3-(1H-indol-3-yl)propanal is sourced from PubChem (CID 174572112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).