2-[3-[(propan-2-ylamino)methyl]indol-1-yl]acetic acid

C14H18N2O2 — CID 83776315

IUPAC2-[3-[(propan-2-ylamino)methyl]indol-1-yl]acetic acid
SMILESCC(C)NCc1cn(CC(=O)O)c2ccccc12
InChIInChI=1S/C14H18N2O2/c1-10(2)15-7-11-8-16(9-14(17)18)13-6-4-3-5-12(11)13/h3-6,8,10,15H,7,9H2,1-2H3,(H,17,18)
InChIKeyLJQBGXHSVQUXDI-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.22
Rot. Bonds5

About 2-[3-[(propan-2-ylamino)methyl]indol-1-yl]acetic acid

2-[3-[(propan-2-ylamino)methyl]indol-1-yl]acetic acid (PubChem CID 83776315) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-[3-[(propan-2-ylamino)methyl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(propan-2-ylamino)methyl]indol-1-yl]acetic acid
PubChem CID83776315
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name2-[3-[(propan-2-ylamino)methyl]indol-1-yl]acetic acid
SMILESCC(C)NCc1cn(CC(=O)O)c2ccccc12
InChIInChI=1S/C14H18N2O2/c1-10(2)15-7-11-8-16(9-14(17)18)13-6-4-3-5-12(11)13/h3-6,8,10,15H,7,9H2,1-2H3,(H,17,18)
InChIKeyLJQBGXHSVQUXDI-UHFFFAOYSA-N
XLogP2.22
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(propan-2-ylamino)methyl]indol-1-yl]acetic acid?
The IUPAC name of 2-[3-[(propan-2-ylamino)methyl]indol-1-yl]acetic acid (CID 83776315) is 2-[3-[(propan-2-ylamino)methyl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(propan-2-ylamino)methyl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(propan-2-ylamino)methyl]indol-1-yl]acetic acid is CC(C)NCc1cn(CC(=O)O)c2ccccc12.
What is the InChIKey of 2-[3-[(propan-2-ylamino)methyl]indol-1-yl]acetic acid?
The InChIKey is LJQBGXHSVQUXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-10(2)15-7-11-8-16(9-14(17)18)13-6-4-3-5-12(11)13/h3-6,8,10,15H,7,9H2,1-2H3,(H,17,18).
What are the key properties of 2-[3-[(propan-2-ylamino)methyl]indol-1-yl]acetic acid?
2-[3-[(propan-2-ylamino)methyl]indol-1-yl]acetic acid has a molecular weight of 246.31 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(propan-2-ylamino)methyl]indol-1-yl]acetic acid is sourced from PubChem (CID 83776315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).