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

C18H17BrCl2N2 — CID 4039818

IUPAC4-[5-bromo-2-(3,4-dichlorophenyl)-1H-indol-3-yl]butan-1-amine
SMILESNCCCCc1c(-c2ccc(Cl)c(Cl)c2)[nH]c2ccc(Br)cc12
InChIInChI=1S/C18H17BrCl2N2/c19-12-5-7-17-14(10-12)13(3-1-2-8-22)18(23-17)11-4-6-15(20)16(21)9-11/h4-7,9-10,23H,1-3,8,22H2
InChIKeyAOHFPNGHNMDSAX-UHFFFAOYSA-N
MW412.16 g/mol
LogP6.19
Rot. Bonds5

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

4-[5-bromo-2-(3,4-dichlorophenyl)-1H-indol-3-yl]butan-1-amine (PubChem CID 4039818) has the molecular formula C18H17BrCl2N2 and a molecular weight of 412.16 g/mol. Its IUPAC name is 4-[5-bromo-2-(3,4-dichlorophenyl)-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[5-bromo-2-(3,4-dichlorophenyl)-1H-indol-3-yl]butan-1-amine
PubChem CID4039818
Molecular FormulaC18H17BrCl2N2
Molecular Weight412.16 g/mol
Exact Mass410.00
IUPAC Name4-[5-bromo-2-(3,4-dichlorophenyl)-1H-indol-3-yl]butan-1-amine
SMILESNCCCCc1c(-c2ccc(Cl)c(Cl)c2)[nH]c2ccc(Br)cc12
InChIInChI=1S/C18H17BrCl2N2/c19-12-5-7-17-14(10-12)13(3-1-2-8-22)18(23-17)11-4-6-15(20)16(21)9-11/h4-7,9-10,23H,1-3,8,22H2
InChIKeyAOHFPNGHNMDSAX-UHFFFAOYSA-N
XLogP6.19
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.16
LogP ≤ 56.19
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-[2-(3,4-dichlorophenyl)-5-methyl-1H-indol-3-yl]butan-1-amine
CID 3602353
4-[5-butyl-2-(3,4-dichlorophenyl)-1H-indol-3-yl]butan-1-amine
CID 3644424
4-[2-(4-bromophenyl)-5-iodo-1H-indol-3-yl]butan-1-amine
CID 4021265
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-methyl-2-(4-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 4033296
4-[2-(4-bromophenyl)-6,7-dichloro-1H-indol-3-yl]butan-1-amine
CID 4040816
4-[5-chloro-2-(4-ethylphenyl)-1H-indol-3-yl]butan-1-amine
CID 3990175
4-[2-[4-chloro-3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine
CID 3565408
4-[5-chloro-2-(4-methoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 3892528
3-(4-aminobutyl)-2-(4-chlorophenyl)-1H-indole-5-carbonitrile
CID 3688893
4-[5-butan-2-yl-2-[4-chloro-3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine
CID 3252240

Frequently Asked Questions

What is the IUPAC name of 4-[5-bromo-2-(3,4-dichlorophenyl)-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[5-bromo-2-(3,4-dichlorophenyl)-1H-indol-3-yl]butan-1-amine (CID 4039818) is 4-[5-bromo-2-(3,4-dichlorophenyl)-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[5-bromo-2-(3,4-dichlorophenyl)-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[5-bromo-2-(3,4-dichlorophenyl)-1H-indol-3-yl]butan-1-amine is NCCCCc1c(-c2ccc(Cl)c(Cl)c2)[nH]c2ccc(Br)cc12.
What is the InChIKey of 4-[5-bromo-2-(3,4-dichlorophenyl)-1H-indol-3-yl]butan-1-amine?
The InChIKey is AOHFPNGHNMDSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrCl2N2/c19-12-5-7-17-14(10-12)13(3-1-2-8-22)18(23-17)11-4-6-15(20)16(21)9-11/h4-7,9-10,23H,1-3,8,22H2.
What are the key properties of 4-[5-bromo-2-(3,4-dichlorophenyl)-1H-indol-3-yl]butan-1-amine?
4-[5-bromo-2-(3,4-dichlorophenyl)-1H-indol-3-yl]butan-1-amine has a molecular weight of 412.16 g/mol, XLogP of 6.19, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-bromo-2-(3,4-dichlorophenyl)-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 4039818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).