4-[7-bromo-2-(5-bromothiophen-2-yl)-5-chloro-1H-indol-3-yl]butan-1-amine

C16H15Br2ClN2S — CID 4003137

IUPAC4-[7-bromo-2-(5-bromothiophen-2-yl)-5-chloro-1H-indol-3-yl]butan-1-amine
SMILESNCCCCc1c(-c2ccc(Br)s2)[nH]c2c(Br)cc(Cl)cc12
InChIInChI=1S/C16H15Br2ClN2S/c17-12-8-9(19)7-11-10(3-1-2-6-20)16(21-15(11)12)13-4-5-14(18)22-13/h4-5,7-8,21H,1-3,6,20H2
InChIKeyYSPAXKCTNGCWBW-UHFFFAOYSA-N
MW462.64 g/mol
LogP6.36
Rot. Bonds5

About 4-[7-bromo-2-(5-bromothiophen-2-yl)-5-chloro-1H-indol-3-yl]butan-1-amine

4-[7-bromo-2-(5-bromothiophen-2-yl)-5-chloro-1H-indol-3-yl]butan-1-amine (PubChem CID 4003137) has the molecular formula C16H15Br2ClN2S and a molecular weight of 462.64 g/mol. Its IUPAC name is 4-[7-bromo-2-(5-bromothiophen-2-yl)-5-chloro-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[7-bromo-2-(5-bromothiophen-2-yl)-5-chloro-1H-indol-3-yl]butan-1-amine
PubChem CID4003137
Molecular FormulaC16H15Br2ClN2S
Molecular Weight462.64 g/mol
Exact Mass459.90
IUPAC Name4-[7-bromo-2-(5-bromothiophen-2-yl)-5-chloro-1H-indol-3-yl]butan-1-amine
SMILESNCCCCc1c(-c2ccc(Br)s2)[nH]c2c(Br)cc(Cl)cc12
InChIInChI=1S/C16H15Br2ClN2S/c17-12-8-9(19)7-11-10(3-1-2-6-20)16(21-15(11)12)13-4-5-14(18)22-13/h4-5,7-8,21H,1-3,6,20H2
InChIKeyYSPAXKCTNGCWBW-UHFFFAOYSA-N
XLogP6.36
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.64
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[7-bromo-5-chloro-2-(5-chlorothiophen-2-yl)-1H-indol-3-yl]butan-1-amine
CID 3349595
4-[2-(5-bromothiophen-2-yl)-6-chloro-7-methyl-1H-indol-3-yl]butan-1-amine
CID 3936088
4-[7-bromo-5-chloro-2-(4-phenylphenyl)-1H-indol-3-yl]butan-1-amine
CID 4546142
4-[7-bromo-2-(5-chlorothiophen-2-yl)-1H-indol-3-yl]butan-1-amine
CID 4543172
4-[7-bromo-5-chloro-2-(2,4-difluorophenyl)-1H-indol-3-yl]butan-1-amine
CID 5022960
4-[2-(5-bromothiophen-2-yl)-1H-benzo[g]indol-3-yl]butan-1-amine
CID 4568458
4-[7-bromo-5-chloro-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine
CID 3356917
4-[7-bromo-5-chloro-2-(2-methylsulfanylphenyl)-1H-indol-3-yl]butan-1-amine
CID 4669665
4-[2-(5-bromothiophen-2-yl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3477532
4-[7-bromo-5-chloro-2-(3-methoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 3608432
4-[7-bromo-2-(4-butoxyphenyl)-5-chloro-1H-indol-3-yl]butan-1-amine
CID 3291202
3-(4-aminobutyl)-2-(5-bromothiophen-2-yl)-7-chloro-1H-indole-4-carboxylic acid
CID 3579941

Frequently Asked Questions

What is the IUPAC name of 4-[7-bromo-2-(5-bromothiophen-2-yl)-5-chloro-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[7-bromo-2-(5-bromothiophen-2-yl)-5-chloro-1H-indol-3-yl]butan-1-amine (CID 4003137) is 4-[7-bromo-2-(5-bromothiophen-2-yl)-5-chloro-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[7-bromo-2-(5-bromothiophen-2-yl)-5-chloro-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[7-bromo-2-(5-bromothiophen-2-yl)-5-chloro-1H-indol-3-yl]butan-1-amine is NCCCCc1c(-c2ccc(Br)s2)[nH]c2c(Br)cc(Cl)cc12.
What is the InChIKey of 4-[7-bromo-2-(5-bromothiophen-2-yl)-5-chloro-1H-indol-3-yl]butan-1-amine?
The InChIKey is YSPAXKCTNGCWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Br2ClN2S/c17-12-8-9(19)7-11-10(3-1-2-6-20)16(21-15(11)12)13-4-5-14(18)22-13/h4-5,7-8,21H,1-3,6,20H2.
What are the key properties of 4-[7-bromo-2-(5-bromothiophen-2-yl)-5-chloro-1H-indol-3-yl]butan-1-amine?
4-[7-bromo-2-(5-bromothiophen-2-yl)-5-chloro-1H-indol-3-yl]butan-1-amine has a molecular weight of 462.64 g/mol, XLogP of 6.36, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-bromo-2-(5-bromothiophen-2-yl)-5-chloro-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 4003137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).