4-[(5-bromo-1H-indol-2-yl)methylcarbamoylamino]butanoic acid

C14H16BrN3O3 — CID 122010276

IUPAC4-[(5-bromo-1H-indol-2-yl)methylcarbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)NCc1cc2cc(Br)ccc2[nH]1
InChIInChI=1S/C14H16BrN3O3/c15-10-3-4-12-9(6-10)7-11(18-12)8-17-14(21)16-5-1-2-13(19)20/h3-4,6-7,18H,1-2,5,8H2,(H,19,20)(H2,16,17,21)
InChIKeyYWZDQWJMWWMFTO-UHFFFAOYSA-N
MW354.20 g/mol
LogP2.59
Rot. Bonds6

About 4-[(5-bromo-1H-indol-2-yl)methylcarbamoylamino]butanoic acid

4-[(5-bromo-1H-indol-2-yl)methylcarbamoylamino]butanoic acid (PubChem CID 122010276) has the molecular formula C14H16BrN3O3 and a molecular weight of 354.20 g/mol. Its IUPAC name is 4-[(5-bromo-1H-indol-2-yl)methylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[(5-bromo-1H-indol-2-yl)methylcarbamoylamino]butanoic acid
PubChem CID122010276
Molecular FormulaC14H16BrN3O3
Molecular Weight354.20 g/mol
Exact Mass353.04
IUPAC Name4-[(5-bromo-1H-indol-2-yl)methylcarbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)NCc1cc2cc(Br)ccc2[nH]1
InChIInChI=1S/C14H16BrN3O3/c15-10-3-4-12-9(6-10)7-11(18-12)8-17-14(21)16-5-1-2-13(19)20/h3-4,6-7,18H,1-2,5,8H2,(H,19,20)(H2,16,17,21)
InChIKeyYWZDQWJMWWMFTO-UHFFFAOYSA-N
XLogP2.59
TPSA94.22 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 52.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(5-bromo-1H-indol-2-yl)-N-[(5-bromo-1H-indol-2-yl)methyl]methanamine
CID 155191549
4-[3-(4-bromo-2-methoxyphenyl)propylcarbamoylamino]butanoic acid
CID 122009749
7-[(4-bromophenyl)carbamoylamino]heptanoic acid
CID 61190824
(6-bromo-1-oxo-2H-isoquinolin-3-yl)methylcarbamic acid
CID 178029475
7-[(4-bromo-2-chlorophenyl)carbamoylamino]heptanoic acid
CID 61195031
(5-bromo-1H-indol-2-yl)methanethiol
CID 117176916
4-[(3,5-dibromo-4-pyridinyl)methylcarbamoylamino]butanoic acid
CID 122016016
1-[3-[4-(dimethylamino)phenyl]propyl]-3-(1H-indol-2-ylmethyl)urea
CID 86870820
4-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid
CID 61184998
4-[(5-bromo-2-ethoxyphenyl)carbamoylamino]butanoic acid
CID 122079209
4-[(5-bromo-2-iodobenzoyl)amino]butanoic acid
CID 43239229
7-[[2-(4-bromo-2-methylphenyl)acetyl]amino]heptanoic acid
CID 120524083

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-1H-indol-2-yl)methylcarbamoylamino]butanoic acid?
The IUPAC name of 4-[(5-bromo-1H-indol-2-yl)methylcarbamoylamino]butanoic acid (CID 122010276) is 4-[(5-bromo-1H-indol-2-yl)methylcarbamoylamino]butanoic acid.
What is the SMILES notation for 4-[(5-bromo-1H-indol-2-yl)methylcarbamoylamino]butanoic acid?
The canonical SMILES for 4-[(5-bromo-1H-indol-2-yl)methylcarbamoylamino]butanoic acid is O=C(O)CCCNC(=O)NCc1cc2cc(Br)ccc2[nH]1.
What is the InChIKey of 4-[(5-bromo-1H-indol-2-yl)methylcarbamoylamino]butanoic acid?
The InChIKey is YWZDQWJMWWMFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O3/c15-10-3-4-12-9(6-10)7-11(18-12)8-17-14(21)16-5-1-2-13(19)20/h3-4,6-7,18H,1-2,5,8H2,(H,19,20)(H2,16,17,21).
What are the key properties of 4-[(5-bromo-1H-indol-2-yl)methylcarbamoylamino]butanoic acid?
4-[(5-bromo-1H-indol-2-yl)methylcarbamoylamino]butanoic acid has a molecular weight of 354.20 g/mol, XLogP of 2.59, 6 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-1H-indol-2-yl)methylcarbamoylamino]butanoic acid is sourced from PubChem (CID 122010276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).