4-[6,7-dichloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indol-3-yl]butan-1-amine

C20H20Cl2N2O2 — CID 4537505

IUPAC4-[6,7-dichloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indol-3-yl]butan-1-amine
SMILESNCCCCc1c(-c2ccc3c(c2)OCCO3)[nH]c2c(Cl)c(Cl)ccc12
InChIInChI=1S/C20H20Cl2N2O2/c21-15-6-5-14-13(3-1-2-8-23)19(24-20(14)18(15)22)12-4-7-16-17(11-12)26-10-9-25-16/h4-7,11,24H,1-3,8-10,23H2
InChIKeyVTTDJDKGNNKOMS-UHFFFAOYSA-N
MW391.30 g/mol
LogP5.19
Rot. Bonds5

About 4-[6,7-dichloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indol-3-yl]butan-1-amine

4-[6,7-dichloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indol-3-yl]butan-1-amine (PubChem CID 4537505) has the molecular formula C20H20Cl2N2O2 and a molecular weight of 391.30 g/mol. Its IUPAC name is 4-[6,7-dichloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[6,7-dichloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indol-3-yl]butan-1-amine
PubChem CID4537505
Molecular FormulaC20H20Cl2N2O2
Molecular Weight391.30 g/mol
Exact Mass390.09
IUPAC Name4-[6,7-dichloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indol-3-yl]butan-1-amine
SMILESNCCCCc1c(-c2ccc3c(c2)OCCO3)[nH]c2c(Cl)c(Cl)ccc12
InChIInChI=1S/C20H20Cl2N2O2/c21-15-6-5-14-13(3-1-2-8-23)19(24-20(14)18(15)22)12-4-7-16-17(11-12)26-10-9-25-16/h4-7,11,24H,1-3,8-10,23H2
InChIKeyVTTDJDKGNNKOMS-UHFFFAOYSA-N
XLogP5.19
TPSA60.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.30
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(1,3-benzodioxol-5-yl)-6,7-dimethyl-1H-indol-3-yl]butan-1-amine
CID 4017312
4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indol-3-yl]butan-1-amine
CID 3575438
4-[2-(1,3-benzodioxol-5-yl)-7-fluoro-1H-indol-3-yl]butan-1-amine
CID 3270834
4-[2-(1,3-benzodioxol-5-yl)-1H-indol-3-yl]butan-1-amine
CID 5008569
4-[6-chloro-2-(4-methoxyphenyl)-7-methyl-1H-indol-3-yl]butan-1-amine
CID 3525870
2-[3-(4-aminobutyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indol-5-yl]acetic acid
CID 3893333
4-[2-[4-chloro-3-(trifluoromethyl)phenyl]-7-fluoro-1H-indol-3-yl]butan-1-amine
CID 3569575
4-[5-chloro-7-methyl-2-(4-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 5099960
4-[2-(4-fluorophenyl)-6,7-dimethyl-1H-indol-3-yl]butan-1-amine
CID 3458945
4-(5,7-dichloro-2-phenyl-1H-indol-3-yl)butan-1-amine
CID 3460456
4-[2-(3,4-dichlorophenyl)-5-methyl-1H-indol-3-yl]butan-1-amine
CID 3602353
4-[5-bromo-2-(3,4-dichlorophenyl)-1H-indol-3-yl]butan-1-amine
CID 4039818

Frequently Asked Questions

What is the IUPAC name of 4-[6,7-dichloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[6,7-dichloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indol-3-yl]butan-1-amine (CID 4537505) is 4-[6,7-dichloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[6,7-dichloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[6,7-dichloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indol-3-yl]butan-1-amine is NCCCCc1c(-c2ccc3c(c2)OCCO3)[nH]c2c(Cl)c(Cl)ccc12.
What is the InChIKey of 4-[6,7-dichloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indol-3-yl]butan-1-amine?
The InChIKey is VTTDJDKGNNKOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N2O2/c21-15-6-5-14-13(3-1-2-8-23)19(24-20(14)18(15)22)12-4-7-16-17(11-12)26-10-9-25-16/h4-7,11,24H,1-3,8-10,23H2.
What are the key properties of 4-[6,7-dichloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indol-3-yl]butan-1-amine?
4-[6,7-dichloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indol-3-yl]butan-1-amine has a molecular weight of 391.30 g/mol, XLogP of 5.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6,7-dichloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 4537505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).