2-(benzylamino)-2-(2-benzyl-1H-indol-3-yl)acetic acid

C24H22N2O2 — CID 57263859

IUPAC2-(benzylamino)-2-(2-benzyl-1H-indol-3-yl)acetic acid
SMILESO=C(O)C(NCc1ccccc1)c1c(Cc2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C24H22N2O2/c27-24(28)23(25-16-18-11-5-2-6-12-18)22-19-13-7-8-14-20(19)26-21(22)15-17-9-3-1-4-10-17/h1-14,23,25-26H,15-16H2,(H,27,28)
InChIKeyOPVRPOVVZJZMNO-UHFFFAOYSA-N
MW370.45 g/mol
LogP4.67
Rot. Bonds7

About 2-(benzylamino)-2-(2-benzyl-1H-indol-3-yl)acetic acid

2-(benzylamino)-2-(2-benzyl-1H-indol-3-yl)acetic acid (PubChem CID 57263859) has the molecular formula C24H22N2O2 and a molecular weight of 370.45 g/mol. Its IUPAC name is 2-(benzylamino)-2-(2-benzyl-1H-indol-3-yl)acetic acid.

Molecular Properties

Compound Name2-(benzylamino)-2-(2-benzyl-1H-indol-3-yl)acetic acid
PubChem CID57263859
Molecular FormulaC24H22N2O2
Molecular Weight370.45 g/mol
Exact Mass370.17
IUPAC Name2-(benzylamino)-2-(2-benzyl-1H-indol-3-yl)acetic acid
SMILESO=C(O)C(NCc1ccccc1)c1c(Cc2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C24H22N2O2/c27-24(28)23(25-16-18-11-5-2-6-12-18)22-19-13-7-8-14-20(19)26-21(22)15-17-9-3-1-4-10-17/h1-14,23,25-26H,15-16H2,(H,27,28)
InChIKeyOPVRPOVVZJZMNO-UHFFFAOYSA-N
XLogP4.67
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 54.67
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-(benzylamino)-2-(2-benzyl-1H-indol-3-yl)acetic acid?
The IUPAC name of 2-(benzylamino)-2-(2-benzyl-1H-indol-3-yl)acetic acid (CID 57263859) is 2-(benzylamino)-2-(2-benzyl-1H-indol-3-yl)acetic acid.
What is the SMILES notation for 2-(benzylamino)-2-(2-benzyl-1H-indol-3-yl)acetic acid?
The canonical SMILES for 2-(benzylamino)-2-(2-benzyl-1H-indol-3-yl)acetic acid is O=C(O)C(NCc1ccccc1)c1c(Cc2ccccc2)[nH]c2ccccc12.
What is the InChIKey of 2-(benzylamino)-2-(2-benzyl-1H-indol-3-yl)acetic acid?
The InChIKey is OPVRPOVVZJZMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O2/c27-24(28)23(25-16-18-11-5-2-6-12-18)22-19-13-7-8-14-20(19)26-21(22)15-17-9-3-1-4-10-17/h1-14,23,25-26H,15-16H2,(H,27,28).
What are the key properties of 2-(benzylamino)-2-(2-benzyl-1H-indol-3-yl)acetic acid?
2-(benzylamino)-2-(2-benzyl-1H-indol-3-yl)acetic acid has a molecular weight of 370.45 g/mol, XLogP of 4.67, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-2-(2-benzyl-1H-indol-3-yl)acetic acid is sourced from PubChem (CID 57263859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).