2-amino-3-(2-methyl-5,6,7,8-tetrahydro-1H-benzo[f]indol-3-yl)propanoic acid

C16H20N2O2 — CID 83984661

IUPAC2-amino-3-(2-methyl-5,6,7,8-tetrahydro-1H-benzo[f]indol-3-yl)propanoic acid
SMILESCc1[nH]c2cc3c(cc2c1CC(N)C(=O)O)CCCC3
InChIInChI=1S/C16H20N2O2/c1-9-12(8-14(17)16(19)20)13-6-10-4-2-3-5-11(10)7-15(13)18-9/h6-7,14,18H,2-5,8,17H2,1H3,(H,19,20)
InChIKeyNAUJZZTWWGWDNT-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.31
Rot. Bonds3

About 2-amino-3-(2-methyl-5,6,7,8-tetrahydro-1H-benzo[f]indol-3-yl)propanoic acid

2-amino-3-(2-methyl-5,6,7,8-tetrahydro-1H-benzo[f]indol-3-yl)propanoic acid (PubChem CID 83984661) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 2-amino-3-(2-methyl-5,6,7,8-tetrahydro-1H-benzo[f]indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(2-methyl-5,6,7,8-tetrahydro-1H-benzo[f]indol-3-yl)propanoic acid
PubChem CID83984661
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name2-amino-3-(2-methyl-5,6,7,8-tetrahydro-1H-benzo[f]indol-3-yl)propanoic acid
SMILESCc1[nH]c2cc3c(cc2c1CC(N)C(=O)O)CCCC3
InChIInChI=1S/C16H20N2O2/c1-9-12(8-14(17)16(19)20)13-6-10-4-2-3-5-11(10)7-15(13)18-9/h6-7,14,18H,2-5,8,17H2,1H3,(H,19,20)
InChIKeyNAUJZZTWWGWDNT-UHFFFAOYSA-N
XLogP2.31
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2-methyl-5,6,7,8-tetrahydro-1H-benzo[f]indol-3-yl)propanoic acid?
The IUPAC name of 2-amino-3-(2-methyl-5,6,7,8-tetrahydro-1H-benzo[f]indol-3-yl)propanoic acid (CID 83984661) is 2-amino-3-(2-methyl-5,6,7,8-tetrahydro-1H-benzo[f]indol-3-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(2-methyl-5,6,7,8-tetrahydro-1H-benzo[f]indol-3-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(2-methyl-5,6,7,8-tetrahydro-1H-benzo[f]indol-3-yl)propanoic acid is Cc1[nH]c2cc3c(cc2c1CC(N)C(=O)O)CCCC3.
What is the InChIKey of 2-amino-3-(2-methyl-5,6,7,8-tetrahydro-1H-benzo[f]indol-3-yl)propanoic acid?
The InChIKey is NAUJZZTWWGWDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-9-12(8-14(17)16(19)20)13-6-10-4-2-3-5-11(10)7-15(13)18-9/h6-7,14,18H,2-5,8,17H2,1H3,(H,19,20).
What are the key properties of 2-amino-3-(2-methyl-5,6,7,8-tetrahydro-1H-benzo[f]indol-3-yl)propanoic acid?
2-amino-3-(2-methyl-5,6,7,8-tetrahydro-1H-benzo[f]indol-3-yl)propanoic acid has a molecular weight of 272.35 g/mol, XLogP of 2.31, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2-methyl-5,6,7,8-tetrahydro-1H-benzo[f]indol-3-yl)propanoic acid is sourced from PubChem (CID 83984661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).