2-[3-(aminomethyl)-N-benzoylanilino]acetic acid;1-[2-(methylamino)acetyl]-2,3-dihydroindole-6-carboxamide

C28H31N5O5 — CID 70091316

IUPAC2-[3-(aminomethyl)-N-benzoylanilino]acetic acid;1-[2-(methylamino)acetyl]-2,3-dihydroindole-6-carboxamide
SMILESCNCC(=O)N1CCc2ccc(C(N)=O)cc21.NCc1cccc(N(CC(=O)O)C(=O)c2ccccc2)c1
InChIInChI=1S/C16H16N2O3.C12H15N3O2/c17-10-12-5-4-8-14(9-12)18(11-15(19)20)16(21)13-6-2-1-3-7-13;1-14-7-11(16)15-5-4-8-2-3-9(12(13)17)6-10(8)15/h1-9H,10-11,17H2,(H,19,20);2-3,6,14H,4-5,7H2,1H3,(H2,13,17)
InChIKeyNLMIULKNXROATN-UHFFFAOYSA-N
MW517.59 g/mol
LogP1.77
Rot. Bonds8

About 2-[3-(aminomethyl)-N-benzoylanilino]acetic acid;1-[2-(methylamino)acetyl]-2,3-dihydroindole-6-carboxamide

2-[3-(aminomethyl)-N-benzoylanilino]acetic acid;1-[2-(methylamino)acetyl]-2,3-dihydroindole-6-carboxamide (PubChem CID 70091316) has the molecular formula C28H31N5O5 and a molecular weight of 517.59 g/mol. Its IUPAC name is 2-[3-(aminomethyl)-N-benzoylanilino]acetic acid;1-[2-(methylamino)acetyl]-2,3-dihydroindole-6-carboxamide.

Molecular Properties

Compound Name2-[3-(aminomethyl)-N-benzoylanilino]acetic acid;1-[2-(methylamino)acetyl]-2,3-dihydroindole-6-carboxamide
PubChem CID70091316
Molecular FormulaC28H31N5O5
Molecular Weight517.59 g/mol
Exact Mass517.23
IUPAC Name2-[3-(aminomethyl)-N-benzoylanilino]acetic acid;1-[2-(methylamino)acetyl]-2,3-dihydroindole-6-carboxamide
SMILESCNCC(=O)N1CCc2ccc(C(N)=O)cc21.NCc1cccc(N(CC(=O)O)C(=O)c2ccccc2)c1
InChIInChI=1S/C16H16N2O3.C12H15N3O2/c17-10-12-5-4-8-14(9-12)18(11-15(19)20)16(21)13-6-2-1-3-7-13;1-14-7-11(16)15-5-4-8-2-3-9(12(13)17)6-10(8)15/h1-9H,10-11,17H2,(H,19,20);2-3,6,14H,4-5,7H2,1H3,(H2,13,17)
InChIKeyNLMIULKNXROATN-UHFFFAOYSA-N
XLogP1.77
TPSA159.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.59
LogP ≤ 51.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[3-(aminomethyl)-N-benzoylanilino]acetic acid;1-[2-(methylamino)acetyl]-2,3-dihydroindole-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)-N-benzoylanilino]acetic acid;1-[2-(methylamino)acetyl]-2,3-dihydroindole-6-carboxamide?
The IUPAC name of 2-[3-(aminomethyl)-N-benzoylanilino]acetic acid;1-[2-(methylamino)acetyl]-2,3-dihydroindole-6-carboxamide (CID 70091316) is 2-[3-(aminomethyl)-N-benzoylanilino]acetic acid;1-[2-(methylamino)acetyl]-2,3-dihydroindole-6-carboxamide.
What is the SMILES notation for 2-[3-(aminomethyl)-N-benzoylanilino]acetic acid;1-[2-(methylamino)acetyl]-2,3-dihydroindole-6-carboxamide?
The canonical SMILES for 2-[3-(aminomethyl)-N-benzoylanilino]acetic acid;1-[2-(methylamino)acetyl]-2,3-dihydroindole-6-carboxamide is CNCC(=O)N1CCc2ccc(C(N)=O)cc21.NCc1cccc(N(CC(=O)O)C(=O)c2ccccc2)c1.
What is the InChIKey of 2-[3-(aminomethyl)-N-benzoylanilino]acetic acid;1-[2-(methylamino)acetyl]-2,3-dihydroindole-6-carboxamide?
The InChIKey is NLMIULKNXROATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3.C12H15N3O2/c17-10-12-5-4-8-14(9-12)18(11-15(19)20)16(21)13-6-2-1-3-7-13;1-14-7-11(16)15-5-4-8-2-3-9(12(13)17)6-10(8)15/h1-9H,10-11,17H2,(H,19,20);2-3,6,14H,4-5,7H2,1H3,(H2,13,17).
What are the key properties of 2-[3-(aminomethyl)-N-benzoylanilino]acetic acid;1-[2-(methylamino)acetyl]-2,3-dihydroindole-6-carboxamide?
2-[3-(aminomethyl)-N-benzoylanilino]acetic acid;1-[2-(methylamino)acetyl]-2,3-dihydroindole-6-carboxamide has a molecular weight of 517.59 g/mol, XLogP of 1.77, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)-N-benzoylanilino]acetic acid;1-[2-(methylamino)acetyl]-2,3-dihydroindole-6-carboxamide is sourced from PubChem (CID 70091316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).