2-(3-chloro-4-methoxyphenyl)-4,6-dimethyl-1H-indole-3-carbaldehyde

C18H16ClNO2 — CID 3817524

IUPAC2-(3-chloro-4-methoxyphenyl)-4,6-dimethyl-1H-indole-3-carbaldehyde
SMILESCOc1ccc(-c2[nH]c3cc(C)cc(C)c3c2C=O)cc1Cl
InChIInChI=1S/C18H16ClNO2/c1-10-6-11(2)17-13(9-21)18(20-15(17)7-10)12-4-5-16(22-3)14(19)8-12/h4-9,20H,1-3H3
InChIKeyALVMQFNGEPSJAC-UHFFFAOYSA-N
MW313.78 g/mol
LogP4.93
Rot. Bonds3

About 2-(3-chloro-4-methoxyphenyl)-4,6-dimethyl-1H-indole-3-carbaldehyde

2-(3-chloro-4-methoxyphenyl)-4,6-dimethyl-1H-indole-3-carbaldehyde (PubChem CID 3817524) has the molecular formula C18H16ClNO2 and a molecular weight of 313.78 g/mol. Its IUPAC name is 2-(3-chloro-4-methoxyphenyl)-4,6-dimethyl-1H-indole-3-carbaldehyde.

Molecular Properties

Compound Name2-(3-chloro-4-methoxyphenyl)-4,6-dimethyl-1H-indole-3-carbaldehyde
PubChem CID3817524
Molecular FormulaC18H16ClNO2
Molecular Weight313.78 g/mol
Exact Mass313.09
IUPAC Name2-(3-chloro-4-methoxyphenyl)-4,6-dimethyl-1H-indole-3-carbaldehyde
SMILESCOc1ccc(-c2[nH]c3cc(C)cc(C)c3c2C=O)cc1Cl
InChIInChI=1S/C18H16ClNO2/c1-10-6-11(2)17-13(9-21)18(20-15(17)7-10)12-4-5-16(22-3)14(19)8-12/h4-9,20H,1-3H3
InChIKeyALVMQFNGEPSJAC-UHFFFAOYSA-N
XLogP4.93
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxyphenyl)-4,6-dimethyl-1H-indole-3-carbaldehyde
CID 3450774
4,6-dimethyl-2-[4-(trifluoromethyl)phenyl]-1H-indole-3-carbaldehyde
CID 3730132
2-(4-chlorophenyl)-4-methyl-1H-indole-3-carbaldehyde
CID 59060734
2-(3,4-dichlorophenyl)-4,6-dimethylbenzaldehyde
CID 13186066
5-chloro-2-(3,4-dichlorophenyl)-1H-indole-3-carbaldehyde
CID 4209000
2-(4-methoxy-3-methylphenyl)-5-piperidin-1-ylsulfonyl-1H-indole-3-carbaldehyde
CID 3601736
4,6-dichloro-2-(4-methylsulfanylphenyl)-1H-indole-3-carbaldehyde
CID 4564550
3-chloro-4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde
CID 101137815
2-(4-chlorophenyl)-5,7-dimethyl-1H-indole-3-carbaldehyde
CID 3830645
5,7-dimethoxy-2-(4-methoxyphenyl)-1H-indole-3,4-dicarbaldehyde
CID 10830916
2-[2-(3-methoxy-4-phenylmethoxyphenyl)-4,6-dimethyl-1H-indol-3-yl]acetic acid
CID 4234717
ethyl 3-formyl-4,6-dimethyl-1H-indole-2-carboxylate
CID 3301707

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methoxyphenyl)-4,6-dimethyl-1H-indole-3-carbaldehyde?
The IUPAC name of 2-(3-chloro-4-methoxyphenyl)-4,6-dimethyl-1H-indole-3-carbaldehyde (CID 3817524) is 2-(3-chloro-4-methoxyphenyl)-4,6-dimethyl-1H-indole-3-carbaldehyde.
What is the SMILES notation for 2-(3-chloro-4-methoxyphenyl)-4,6-dimethyl-1H-indole-3-carbaldehyde?
The canonical SMILES for 2-(3-chloro-4-methoxyphenyl)-4,6-dimethyl-1H-indole-3-carbaldehyde is COc1ccc(-c2[nH]c3cc(C)cc(C)c3c2C=O)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methoxyphenyl)-4,6-dimethyl-1H-indole-3-carbaldehyde?
The InChIKey is ALVMQFNGEPSJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO2/c1-10-6-11(2)17-13(9-21)18(20-15(17)7-10)12-4-5-16(22-3)14(19)8-12/h4-9,20H,1-3H3.
What are the key properties of 2-(3-chloro-4-methoxyphenyl)-4,6-dimethyl-1H-indole-3-carbaldehyde?
2-(3-chloro-4-methoxyphenyl)-4,6-dimethyl-1H-indole-3-carbaldehyde has a molecular weight of 313.78 g/mol, XLogP of 4.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methoxyphenyl)-4,6-dimethyl-1H-indole-3-carbaldehyde is sourced from PubChem (CID 3817524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).