4-(2,3-dihydro-1H-indol-7-ylmethylamino)butanoic acid

C13H18N2O2 — CID 80649501

IUPAC4-(2,3-dihydro-1H-indol-7-ylmethylamino)butanoic acid
SMILESO=C(O)CCCNCc1cccc2c1NCC2
InChIInChI=1S/C13H18N2O2/c16-12(17)5-2-7-14-9-11-4-1-3-10-6-8-15-13(10)11/h1,3-4,14-15H,2,5-9H2,(H,16,17)
InChIKeySXHMYJNCLNEGQW-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.61
Rot. Bonds6

About 4-(2,3-dihydro-1H-indol-7-ylmethylamino)butanoic acid

4-(2,3-dihydro-1H-indol-7-ylmethylamino)butanoic acid (PubChem CID 80649501) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 4-(2,3-dihydro-1H-indol-7-ylmethylamino)butanoic acid.

Molecular Properties

Compound Name4-(2,3-dihydro-1H-indol-7-ylmethylamino)butanoic acid
PubChem CID80649501
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name4-(2,3-dihydro-1H-indol-7-ylmethylamino)butanoic acid
SMILESO=C(O)CCCNCc1cccc2c1NCC2
InChIInChI=1S/C13H18N2O2/c16-12(17)5-2-7-14-9-11-4-1-3-10-6-8-15-13(10)11/h1,3-4,14-15H,2,5-9H2,(H,16,17)
InChIKeySXHMYJNCLNEGQW-UHFFFAOYSA-N
XLogP1.61
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2,3-dihydro-1H-indol-7-ylmethylamino)butan-1-ol
CID 106840914
3-(2,3-dihydro-1H-indol-7-ylmethylamino)-N,N-dimethylpropanamide
CID 80649036
N-(2,3-dihydro-1H-indol-7-ylmethyl)-3-methylsulfanylpropan-1-amine
CID 80650038
3-(1,2,3,4-tetrahydroquinolin-8-ylmethylamino)propanamide
CID 80648694
N-(2,3-dihydro-1H-indol-7-ylmethyl)-1-phenylmethanamine
CID 80649878
N-(2,3-dihydro-1H-indol-7-ylmethyl)-3-(4-methylpiperazin-1-yl)propan-1-amine
CID 80649137
N,N-dimethyl-3-(1,2,3,4-tetrahydroquinolin-8-ylmethylamino)propanamide
CID 80649190
[1-[(2,3-dihydro-1H-indol-7-ylmethylamino)methyl]cyclopropyl]methanol
CID 113313189
N-(2,3-dihydro-1H-indol-7-ylmethyl)-N',N'-diethylethane-1,2-diamine
CID 80650079
N'-(1,2,3,4-tetrahydroquinolin-8-ylmethyl)butane-1,4-diamine
CID 80649186
2-(2,3-dihydro-1H-indol-7-yl)-N-methylacetamide
CID 115105290
N-(2,3-dihydro-1H-indol-7-ylmethyl)-2-(1H-imidazol-5-yl)ethanamine
CID 80650330

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1H-indol-7-ylmethylamino)butanoic acid?
The IUPAC name of 4-(2,3-dihydro-1H-indol-7-ylmethylamino)butanoic acid (CID 80649501) is 4-(2,3-dihydro-1H-indol-7-ylmethylamino)butanoic acid.
What is the SMILES notation for 4-(2,3-dihydro-1H-indol-7-ylmethylamino)butanoic acid?
The canonical SMILES for 4-(2,3-dihydro-1H-indol-7-ylmethylamino)butanoic acid is O=C(O)CCCNCc1cccc2c1NCC2.
What is the InChIKey of 4-(2,3-dihydro-1H-indol-7-ylmethylamino)butanoic acid?
The InChIKey is SXHMYJNCLNEGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c16-12(17)5-2-7-14-9-11-4-1-3-10-6-8-15-13(10)11/h1,3-4,14-15H,2,5-9H2,(H,16,17).
What are the key properties of 4-(2,3-dihydro-1H-indol-7-ylmethylamino)butanoic acid?
4-(2,3-dihydro-1H-indol-7-ylmethylamino)butanoic acid has a molecular weight of 234.30 g/mol, XLogP of 1.61, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1H-indol-7-ylmethylamino)butanoic acid is sourced from PubChem (CID 80649501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).