4-[2-(3,4-dichlorophenyl)-5-methyl-1H-indol-3-yl]butan-1-amine

C19H20Cl2N2 — CID 3602353

IUPAC4-[2-(3,4-dichlorophenyl)-5-methyl-1H-indol-3-yl]butan-1-amine
SMILESCc1ccc2[nH]c(-c3ccc(Cl)c(Cl)c3)c(CCCCN)c2c1
InChIInChI=1S/C19H20Cl2N2/c1-12-5-8-18-15(10-12)14(4-2-3-9-22)19(23-18)13-6-7-16(20)17(21)11-13/h5-8,10-11,23H,2-4,9,22H2,1H3
InChIKeyWOINDZAITHMALL-UHFFFAOYSA-N
MW347.29 g/mol
LogP5.73
Rot. Bonds5

About 4-[2-(3,4-dichlorophenyl)-5-methyl-1H-indol-3-yl]butan-1-amine

4-[2-(3,4-dichlorophenyl)-5-methyl-1H-indol-3-yl]butan-1-amine (PubChem CID 3602353) has the molecular formula C19H20Cl2N2 and a molecular weight of 347.29 g/mol. Its IUPAC name is 4-[2-(3,4-dichlorophenyl)-5-methyl-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[2-(3,4-dichlorophenyl)-5-methyl-1H-indol-3-yl]butan-1-amine
PubChem CID3602353
Molecular FormulaC19H20Cl2N2
Molecular Weight347.29 g/mol
Exact Mass346.10
IUPAC Name4-[2-(3,4-dichlorophenyl)-5-methyl-1H-indol-3-yl]butan-1-amine
SMILESCc1ccc2[nH]c(-c3ccc(Cl)c(Cl)c3)c(CCCCN)c2c1
InChIInChI=1S/C19H20Cl2N2/c1-12-5-8-18-15(10-12)14(4-2-3-9-22)19(23-18)13-6-7-16(20)17(21)11-13/h5-8,10-11,23H,2-4,9,22H2,1H3
InChIKeyWOINDZAITHMALL-UHFFFAOYSA-N
XLogP5.73
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.29
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[5-methyl-2-(4-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 4033296
4-[5-bromo-2-(3,4-dichlorophenyl)-1H-indol-3-yl]butan-1-amine
CID 4039818
4-[5-butyl-2-(3,4-dichlorophenyl)-1H-indol-3-yl]butan-1-amine
CID 3644424
4-[2-(2-chloro-4-fluorophenyl)-5-methyl-1H-indol-3-yl]butan-1-amine
CID 5013299
4-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine
CID 3998178
4-[2-(3-iodophenyl)-5-methyl-1H-indol-3-yl]butan-1-amine
CID 3329272
4-[5-chloro-2-(4-ethylphenyl)-1H-indol-3-yl]butan-1-amine
CID 3990175
4-(5-chloro-2-pyridin-4-yl-1H-indol-3-yl)butan-1-amine
CID 3657414
4-[5-chloro-2-(4-phenylphenyl)-1H-indol-3-yl]butan-1-amine
CID 5035921
4-[5-chloro-2-(4-methoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 3892528
4-[5-butan-2-yl-2-[4-chloro-3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine
CID 3252240
4-[2-[4-chloro-3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine
CID 3565408

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-dichlorophenyl)-5-methyl-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[2-(3,4-dichlorophenyl)-5-methyl-1H-indol-3-yl]butan-1-amine (CID 3602353) is 4-[2-(3,4-dichlorophenyl)-5-methyl-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[2-(3,4-dichlorophenyl)-5-methyl-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[2-(3,4-dichlorophenyl)-5-methyl-1H-indol-3-yl]butan-1-amine is Cc1ccc2[nH]c(-c3ccc(Cl)c(Cl)c3)c(CCCCN)c2c1.
What is the InChIKey of 4-[2-(3,4-dichlorophenyl)-5-methyl-1H-indol-3-yl]butan-1-amine?
The InChIKey is WOINDZAITHMALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N2/c1-12-5-8-18-15(10-12)14(4-2-3-9-22)19(23-18)13-6-7-16(20)17(21)11-13/h5-8,10-11,23H,2-4,9,22H2,1H3.
What are the key properties of 4-[2-(3,4-dichlorophenyl)-5-methyl-1H-indol-3-yl]butan-1-amine?
4-[2-(3,4-dichlorophenyl)-5-methyl-1H-indol-3-yl]butan-1-amine has a molecular weight of 347.29 g/mol, XLogP of 5.73, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-dichlorophenyl)-5-methyl-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 3602353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).