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

C27H29N5O5 — CID 70089119

IUPAC1-(2-aminoacetyl)-2,3-dihydroindole-6-carboxamide;2-[3-(aminomethyl)-N-benzoylanilino]acetic acid
SMILESNCC(=O)N1CCc2ccc(C(N)=O)cc21.NCc1cccc(N(CC(=O)O)C(=O)c2ccccc2)c1
InChIInChI=1S/C16H16N2O3.C11H13N3O2/c17-10-12-5-4-8-14(9-12)18(11-15(19)20)16(21)13-6-2-1-3-7-13;12-6-10(15)14-4-3-7-1-2-8(11(13)16)5-9(7)14/h1-9H,10-11,17H2,(H,19,20);1-2,5H,3-4,6,12H2,(H2,13,16)
InChIKeyMLYBUQRWROLODH-UHFFFAOYSA-N
MW503.56 g/mol
LogP1.51
Rot. Bonds7

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

1-(2-aminoacetyl)-2,3-dihydroindole-6-carboxamide;2-[3-(aminomethyl)-N-benzoylanilino]acetic acid (PubChem CID 70089119) has the molecular formula C27H29N5O5 and a molecular weight of 503.56 g/mol. Its IUPAC name is 1-(2-aminoacetyl)-2,3-dihydroindole-6-carboxamide;2-[3-(aminomethyl)-N-benzoylanilino]acetic acid.

Molecular Properties

Compound Name1-(2-aminoacetyl)-2,3-dihydroindole-6-carboxamide;2-[3-(aminomethyl)-N-benzoylanilino]acetic acid
PubChem CID70089119
Molecular FormulaC27H29N5O5
Molecular Weight503.56 g/mol
Exact Mass503.22
IUPAC Name1-(2-aminoacetyl)-2,3-dihydroindole-6-carboxamide;2-[3-(aminomethyl)-N-benzoylanilino]acetic acid
SMILESNCC(=O)N1CCc2ccc(C(N)=O)cc21.NCc1cccc(N(CC(=O)O)C(=O)c2ccccc2)c1
InChIInChI=1S/C16H16N2O3.C11H13N3O2/c17-10-12-5-4-8-14(9-12)18(11-15(19)20)16(21)13-6-2-1-3-7-13;12-6-10(15)14-4-3-7-1-2-8(11(13)16)5-9(7)14/h1-9H,10-11,17H2,(H,19,20);1-2,5H,3-4,6,12H2,(H2,13,16)
InChIKeyMLYBUQRWROLODH-UHFFFAOYSA-N
XLogP1.51
TPSA173.05 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.56
LogP ≤ 51.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoacetyl)-2,3-dihydroindole-6-carboxamide;2-[3-(aminomethyl)-N-benzoylanilino]acetic acid?
The IUPAC name of 1-(2-aminoacetyl)-2,3-dihydroindole-6-carboxamide;2-[3-(aminomethyl)-N-benzoylanilino]acetic acid (CID 70089119) is 1-(2-aminoacetyl)-2,3-dihydroindole-6-carboxamide;2-[3-(aminomethyl)-N-benzoylanilino]acetic acid.
What is the SMILES notation for 1-(2-aminoacetyl)-2,3-dihydroindole-6-carboxamide;2-[3-(aminomethyl)-N-benzoylanilino]acetic acid?
The canonical SMILES for 1-(2-aminoacetyl)-2,3-dihydroindole-6-carboxamide;2-[3-(aminomethyl)-N-benzoylanilino]acetic acid is NCC(=O)N1CCc2ccc(C(N)=O)cc21.NCc1cccc(N(CC(=O)O)C(=O)c2ccccc2)c1.
What is the InChIKey of 1-(2-aminoacetyl)-2,3-dihydroindole-6-carboxamide;2-[3-(aminomethyl)-N-benzoylanilino]acetic acid?
The InChIKey is MLYBUQRWROLODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3.C11H13N3O2/c17-10-12-5-4-8-14(9-12)18(11-15(19)20)16(21)13-6-2-1-3-7-13;12-6-10(15)14-4-3-7-1-2-8(11(13)16)5-9(7)14/h1-9H,10-11,17H2,(H,19,20);1-2,5H,3-4,6,12H2,(H2,13,16).
What are the key properties of 1-(2-aminoacetyl)-2,3-dihydroindole-6-carboxamide;2-[3-(aminomethyl)-N-benzoylanilino]acetic acid?
1-(2-aminoacetyl)-2,3-dihydroindole-6-carboxamide;2-[3-(aminomethyl)-N-benzoylanilino]acetic acid has a molecular weight of 503.56 g/mol, XLogP of 1.51, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoacetyl)-2,3-dihydroindole-6-carboxamide;2-[3-(aminomethyl)-N-benzoylanilino]acetic acid is sourced from PubChem (CID 70089119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).