N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-(4-chlorophenyl)-5-fluoroindol-1-amine

C22H15BrClFN2O2 — CID 122399027

IUPACN-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-(4-chlorophenyl)-5-fluoroindol-1-amine
SMILESFc1ccc2c(ccn2N(Cc2cc3c(cc2Br)OCO3)c2ccc(Cl)cc2)c1
InChIInChI=1S/C22H15BrClFN2O2/c23-19-11-22-21(28-13-29-22)10-15(19)12-27(18-4-1-16(24)2-5-18)26-8-7-14-9-17(25)3-6-20(14)26/h1-11H,12-13H2
InChIKeyPJELHPXWJKZVJR-UHFFFAOYSA-N
MW473.73 g/mol
LogP6.39
Rot. Bonds4

About N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-(4-chlorophenyl)-5-fluoroindol-1-amine

N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-(4-chlorophenyl)-5-fluoroindol-1-amine (PubChem CID 122399027) has the molecular formula C22H15BrClFN2O2 and a molecular weight of 473.73 g/mol. Its IUPAC name is N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-(4-chlorophenyl)-5-fluoroindol-1-amine.

Molecular Properties

Compound NameN-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-(4-chlorophenyl)-5-fluoroindol-1-amine
PubChem CID122399027
Molecular FormulaC22H15BrClFN2O2
Molecular Weight473.73 g/mol
Exact Mass472.00
IUPAC NameN-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-(4-chlorophenyl)-5-fluoroindol-1-amine
SMILESFc1ccc2c(ccn2N(Cc2cc3c(cc2Br)OCO3)c2ccc(Cl)cc2)c1
InChIInChI=1S/C22H15BrClFN2O2/c23-19-11-22-21(28-13-29-22)10-15(19)12-27(18-4-1-16(24)2-5-18)26-8-7-14-9-17(25)3-6-20(14)26/h1-11H,12-13H2
InChIKeyPJELHPXWJKZVJR-UHFFFAOYSA-N
XLogP6.39
TPSA26.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.73
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-5-chloro-2-fluoroaniline
CID 43393710
1-[(2-bromo-4-fluorophenyl)methyl]-5-fluoroindole
CID 63851490
6-bromo-N-[(2,5-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 43681752
5-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-2-fluorobenzonitrile
CID 62317150
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-fluoro-5-methylaniline
CID 79054369
6-[(2-bromo-4-chloroanilino)methyl]-1,3-benzodioxol-5-ol
CID 81262520
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-4-methylaniline
CID 102424658
4-bromo-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,6-difluoroaniline
CID 65469458
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3,4,5-trifluoroaniline
CID 62809320
(6-bromo-1,3-benzodioxol-5-yl)methyl 4-chloro-2-hydroxybenzoate
CID 7434512
N-[(2-bromo-5-chlorophenyl)methyl]-1,3-benzodioxol-5-amine
CID 66161040
16-fluoro-12-(6-fluoroindol-1-yl)-5,7-dioxa-13-azapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(20),2,4(8),9,11,14(19),15,17-octaene
CID 138811164

Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-(4-chlorophenyl)-5-fluoroindol-1-amine?
The IUPAC name of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-(4-chlorophenyl)-5-fluoroindol-1-amine (CID 122399027) is N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-(4-chlorophenyl)-5-fluoroindol-1-amine.
What is the SMILES notation for N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-(4-chlorophenyl)-5-fluoroindol-1-amine?
The canonical SMILES for N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-(4-chlorophenyl)-5-fluoroindol-1-amine is Fc1ccc2c(ccn2N(Cc2cc3c(cc2Br)OCO3)c2ccc(Cl)cc2)c1.
What is the InChIKey of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-(4-chlorophenyl)-5-fluoroindol-1-amine?
The InChIKey is PJELHPXWJKZVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrClFN2O2/c23-19-11-22-21(28-13-29-22)10-15(19)12-27(18-4-1-16(24)2-5-18)26-8-7-14-9-17(25)3-6-20(14)26/h1-11H,12-13H2.
What are the key properties of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-(4-chlorophenyl)-5-fluoroindol-1-amine?
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-(4-chlorophenyl)-5-fluoroindol-1-amine has a molecular weight of 473.73 g/mol, XLogP of 6.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-(4-chlorophenyl)-5-fluoroindol-1-amine is sourced from PubChem (CID 122399027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).