3-amino-4-(7-bromo-1H-indol-3-yl)but-1-en-2-ol

C12H13BrN2O — CID 145142405

IUPAC3-amino-4-(7-bromo-1H-indol-3-yl)but-1-en-2-ol
SMILESC=C(O)C(N)Cc1c[nH]c2c(Br)cccc12
InChIInChI=1S/C12H13BrN2O/c1-7(16)11(14)5-8-6-15-12-9(8)3-2-4-10(12)13/h2-4,6,11,15-16H,1,5,14H2
InChIKeyZFGUBAPMQPNAJZ-UHFFFAOYSA-N
MW281.15 g/mol
LogP2.87
Rot. Bonds3

About 3-amino-4-(7-bromo-1H-indol-3-yl)but-1-en-2-ol

3-amino-4-(7-bromo-1H-indol-3-yl)but-1-en-2-ol (PubChem CID 145142405) has the molecular formula C12H13BrN2O and a molecular weight of 281.15 g/mol. Its IUPAC name is 3-amino-4-(7-bromo-1H-indol-3-yl)but-1-en-2-ol.

Molecular Properties

Compound Name3-amino-4-(7-bromo-1H-indol-3-yl)but-1-en-2-ol
PubChem CID145142405
Molecular FormulaC12H13BrN2O
Molecular Weight281.15 g/mol
Exact Mass280.02
IUPAC Name3-amino-4-(7-bromo-1H-indol-3-yl)but-1-en-2-ol
SMILESC=C(O)C(N)Cc1c[nH]c2c(Br)cccc12
InChIInChI=1S/C12H13BrN2O/c1-7(16)11(14)5-8-6-15-12-9(8)3-2-4-10(12)13/h2-4,6,11,15-16H,1,5,14H2
InChIKeyZFGUBAPMQPNAJZ-UHFFFAOYSA-N
XLogP2.87
TPSA62.04 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.15
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-(7-ethynyl-1H-indol-3-yl)but-1-en-2-ol
CID 145142466
(2S)-2-acetamido-3-(7-bromo-1H-indol-3-yl)propanoic acid
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[(2S)-3-(7-bromo-1H-indol-3-yl)-1-ethoxy-1-oxopropan-2-yl]azanium bromide
CID 160805144
(2S)-2-amino-3-(7-prop-2-enyl-1H-indol-3-yl)propanoic acid
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(2S)-2-amino-3-(7-formyl-1H-indol-3-yl)propanoic acid
CID 102224703
(2S)-2-amino-3-(7-methylsulfanyl-1H-indol-3-yl)propanoic acid
CID 122499498
1-(1H-indol-3-yl)-3-methylbut-3-en-2-amine
CID 130443458
2-amino-3-(7-methoxy-1H-indol-3-yl)propanoic acid;ethane
CID 145142398
3-amino-4-(5-ethynyl-1H-indol-3-yl)but-1-en-2-ol;ethane
CID 145142533
2-[(7-bromo-1H-indol-3-yl)methoxy]phenol
CID 117181897
2-amino-3-(7-phenyl-1H-indol-3-yl)propanoic acid;ethane
CID 145142322
2-amino-1-(7-bromo-1H-indol-3-yl)ethanol
CID 76846683

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(7-bromo-1H-indol-3-yl)but-1-en-2-ol?
The IUPAC name of 3-amino-4-(7-bromo-1H-indol-3-yl)but-1-en-2-ol (CID 145142405) is 3-amino-4-(7-bromo-1H-indol-3-yl)but-1-en-2-ol.
What is the SMILES notation for 3-amino-4-(7-bromo-1H-indol-3-yl)but-1-en-2-ol?
The canonical SMILES for 3-amino-4-(7-bromo-1H-indol-3-yl)but-1-en-2-ol is C=C(O)C(N)Cc1c[nH]c2c(Br)cccc12.
What is the InChIKey of 3-amino-4-(7-bromo-1H-indol-3-yl)but-1-en-2-ol?
The InChIKey is ZFGUBAPMQPNAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O/c1-7(16)11(14)5-8-6-15-12-9(8)3-2-4-10(12)13/h2-4,6,11,15-16H,1,5,14H2.
What are the key properties of 3-amino-4-(7-bromo-1H-indol-3-yl)but-1-en-2-ol?
3-amino-4-(7-bromo-1H-indol-3-yl)but-1-en-2-ol has a molecular weight of 281.15 g/mol, XLogP of 2.87, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(7-bromo-1H-indol-3-yl)but-1-en-2-ol is sourced from PubChem (CID 145142405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).