2-(methylamino)-3-(2-methyl-1-propyl-6,7-dihydro-5H-pyrrolo[3,4-f]indol-3-yl)propanoic acid

C18H25N3O2 — CID 83984224

IUPAC2-(methylamino)-3-(2-methyl-1-propyl-6,7-dihydro-5H-pyrrolo[3,4-f]indol-3-yl)propanoic acid
SMILESCCCn1c(C)c(CC(NC)C(=O)O)c2cc3c(cc21)CNC3
InChIInChI=1S/C18H25N3O2/c1-4-5-21-11(2)14(8-16(19-3)18(22)23)15-6-12-9-20-10-13(12)7-17(15)21/h6-7,16,19-20H,4-5,8-10H2,1-3H3,(H,22,23)
InChIKeyXKQMUHDJBHYECD-UHFFFAOYSA-N
MW315.42 g/mol
LogP2.18
Rot. Bonds6

About 2-(methylamino)-3-(2-methyl-1-propyl-6,7-dihydro-5H-pyrrolo[3,4-f]indol-3-yl)propanoic acid

2-(methylamino)-3-(2-methyl-1-propyl-6,7-dihydro-5H-pyrrolo[3,4-f]indol-3-yl)propanoic acid (PubChem CID 83984224) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 2-(methylamino)-3-(2-methyl-1-propyl-6,7-dihydro-5H-pyrrolo[3,4-f]indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-(methylamino)-3-(2-methyl-1-propyl-6,7-dihydro-5H-pyrrolo[3,4-f]indol-3-yl)propanoic acid
PubChem CID83984224
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name2-(methylamino)-3-(2-methyl-1-propyl-6,7-dihydro-5H-pyrrolo[3,4-f]indol-3-yl)propanoic acid
SMILESCCCn1c(C)c(CC(NC)C(=O)O)c2cc3c(cc21)CNC3
InChIInChI=1S/C18H25N3O2/c1-4-5-21-11(2)14(8-16(19-3)18(22)23)15-6-12-9-20-10-13(12)7-17(15)21/h6-7,16,19-20H,4-5,8-10H2,1-3H3,(H,22,23)
InChIKeyXKQMUHDJBHYECD-UHFFFAOYSA-N
XLogP2.18
TPSA66.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(methylamino)-3-(2-methyl-1-propyl-6,7-dihydro-5H-pyrrolo[3,4-f]indol-3-yl)propanoic acid?
The IUPAC name of 2-(methylamino)-3-(2-methyl-1-propyl-6,7-dihydro-5H-pyrrolo[3,4-f]indol-3-yl)propanoic acid (CID 83984224) is 2-(methylamino)-3-(2-methyl-1-propyl-6,7-dihydro-5H-pyrrolo[3,4-f]indol-3-yl)propanoic acid.
What is the SMILES notation for 2-(methylamino)-3-(2-methyl-1-propyl-6,7-dihydro-5H-pyrrolo[3,4-f]indol-3-yl)propanoic acid?
The canonical SMILES for 2-(methylamino)-3-(2-methyl-1-propyl-6,7-dihydro-5H-pyrrolo[3,4-f]indol-3-yl)propanoic acid is CCCn1c(C)c(CC(NC)C(=O)O)c2cc3c(cc21)CNC3.
What is the InChIKey of 2-(methylamino)-3-(2-methyl-1-propyl-6,7-dihydro-5H-pyrrolo[3,4-f]indol-3-yl)propanoic acid?
The InChIKey is XKQMUHDJBHYECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-4-5-21-11(2)14(8-16(19-3)18(22)23)15-6-12-9-20-10-13(12)7-17(15)21/h6-7,16,19-20H,4-5,8-10H2,1-3H3,(H,22,23).
What are the key properties of 2-(methylamino)-3-(2-methyl-1-propyl-6,7-dihydro-5H-pyrrolo[3,4-f]indol-3-yl)propanoic acid?
2-(methylamino)-3-(2-methyl-1-propyl-6,7-dihydro-5H-pyrrolo[3,4-f]indol-3-yl)propanoic acid has a molecular weight of 315.42 g/mol, XLogP of 2.18, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-3-(2-methyl-1-propyl-6,7-dihydro-5H-pyrrolo[3,4-f]indol-3-yl)propanoic acid is sourced from PubChem (CID 83984224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).