2-[N-[(4-bromo-1H-indol-2-yl)methyl]-3-propan-2-ylanilino]ethanol

C20H23BrN2O — CID 166329406

IUPAC2-[N-[(4-bromo-1H-indol-2-yl)methyl]-3-propan-2-ylanilino]ethanol
SMILESCC(C)c1cccc(N(CCO)Cc2cc3c(Br)cccc3[nH]2)c1
InChIInChI=1S/C20H23BrN2O/c1-14(2)15-5-3-6-17(11-15)23(9-10-24)13-16-12-18-19(21)7-4-8-20(18)22-16/h3-8,11-12,14,22,24H,9-10,13H2,1-2H3
InChIKeyQMQCNBWQEXAYIQ-UHFFFAOYSA-N
MW387.32 g/mol
LogP5.05
Rot. Bonds6

About 2-[N-[(4-bromo-1H-indol-2-yl)methyl]-3-propan-2-ylanilino]ethanol

2-[N-[(4-bromo-1H-indol-2-yl)methyl]-3-propan-2-ylanilino]ethanol (PubChem CID 166329406) has the molecular formula C20H23BrN2O and a molecular weight of 387.32 g/mol. Its IUPAC name is 2-[N-[(4-bromo-1H-indol-2-yl)methyl]-3-propan-2-ylanilino]ethanol.

Molecular Properties

Compound Name2-[N-[(4-bromo-1H-indol-2-yl)methyl]-3-propan-2-ylanilino]ethanol
PubChem CID166329406
Molecular FormulaC20H23BrN2O
Molecular Weight387.32 g/mol
Exact Mass386.10
IUPAC Name2-[N-[(4-bromo-1H-indol-2-yl)methyl]-3-propan-2-ylanilino]ethanol
SMILESCC(C)c1cccc(N(CCO)Cc2cc3c(Br)cccc3[nH]2)c1
InChIInChI=1S/C20H23BrN2O/c1-14(2)15-5-3-6-17(11-15)23(9-10-24)13-16-12-18-19(21)7-4-8-20(18)22-16/h3-8,11-12,14,22,24H,9-10,13H2,1-2H3
InChIKeyQMQCNBWQEXAYIQ-UHFFFAOYSA-N
XLogP5.05
TPSA39.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.32
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-2-(bromomethyl)-1H-indole
CID 133062048
4-bromo-2-(chloromethyl)-1H-indole
CID 133054456
2-[N-[(3-cyclopropyl-1,2-oxazol-5-yl)methyl]-3-propan-2-ylanilino]ethanol
CID 166243021
2-[N-[(4-methoxypyrimidin-5-yl)methyl]-3-propan-2-ylanilino]ethanol
CID 167813046
2-[3-[3-[3-[bis(2-hydroxyethyl)amino]phenyl]butyl]-N-(2-hydroxyethyl)anilino]ethanol
CID 91344264
2-[N-(2-hydroxyethyl)-4-propan-2-ylanilino]ethanol
CID 22327727
2-(N-[(E)-4-(5-methoxy-3-pyridinyl)but-3-enyl]-3-propan-2-ylanilino)ethanol
CID 167772319
2-[3-methyl-N-(2-methylpropyl)anilino]ethanol
CID 91509745
N-[4-(9H-carbazol-3-yl)phenyl]-N-phenyl-3-propan-2-ylaniline
CID 59307180
ethane;2-[N-(2-hydroxyethyl)-3-methylanilino]ethanol
CID 143917087
[2-[(propan-2-ylamino)methyl]-1H-indol-4-yl]methanol
CID 70472768
2-[(dimethylamino)methyl]-1H-indol-4-amine
CID 84662202

Frequently Asked Questions

What is the IUPAC name of 2-[N-[(4-bromo-1H-indol-2-yl)methyl]-3-propan-2-ylanilino]ethanol?
The IUPAC name of 2-[N-[(4-bromo-1H-indol-2-yl)methyl]-3-propan-2-ylanilino]ethanol (CID 166329406) is 2-[N-[(4-bromo-1H-indol-2-yl)methyl]-3-propan-2-ylanilino]ethanol.
What is the SMILES notation for 2-[N-[(4-bromo-1H-indol-2-yl)methyl]-3-propan-2-ylanilino]ethanol?
The canonical SMILES for 2-[N-[(4-bromo-1H-indol-2-yl)methyl]-3-propan-2-ylanilino]ethanol is CC(C)c1cccc(N(CCO)Cc2cc3c(Br)cccc3[nH]2)c1.
What is the InChIKey of 2-[N-[(4-bromo-1H-indol-2-yl)methyl]-3-propan-2-ylanilino]ethanol?
The InChIKey is QMQCNBWQEXAYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O/c1-14(2)15-5-3-6-17(11-15)23(9-10-24)13-16-12-18-19(21)7-4-8-20(18)22-16/h3-8,11-12,14,22,24H,9-10,13H2,1-2H3.
What are the key properties of 2-[N-[(4-bromo-1H-indol-2-yl)methyl]-3-propan-2-ylanilino]ethanol?
2-[N-[(4-bromo-1H-indol-2-yl)methyl]-3-propan-2-ylanilino]ethanol has a molecular weight of 387.32 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[(4-bromo-1H-indol-2-yl)methyl]-3-propan-2-ylanilino]ethanol is sourced from PubChem (CID 166329406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).