2-(N-[3-(aminomethyl)benzoyl]-3-hydroxyanilino)acetic acid;2,3-dihydro-1H-indene-5-carboxamide;hydrochloride

C26H28ClN3O5 — CID 22382572

IUPAC2-(N-[3-(aminomethyl)benzoyl]-3-hydroxyanilino)acetic acid;2,3-dihydro-1H-indene-5-carboxamide;hydrochloride
SMILESCl.NC(=O)c1ccc2c(c1)CCC2.NCc1cccc(C(=O)N(CC(=O)O)c2cccc(O)c2)c1
InChIInChI=1S/C16H16N2O4.C10H11NO.ClH/c17-9-11-3-1-4-12(7-11)16(22)18(10-15(20)21)13-5-2-6-14(19)8-13;11-10(12)9-5-4-7-2-1-3-8(7)6-9;/h1-8,19H,9-10,17H2,(H,20,21);4-6H,1-3H2,(H2,11,12);1H
InChIKeyLYCUOXTUXHBKLF-UHFFFAOYSA-N
MW497.98 g/mol
LogP3.28
Rot. Bonds6

About 2-(N-[3-(aminomethyl)benzoyl]-3-hydroxyanilino)acetic acid;2,3-dihydro-1H-indene-5-carboxamide;hydrochloride

2-(N-[3-(aminomethyl)benzoyl]-3-hydroxyanilino)acetic acid;2,3-dihydro-1H-indene-5-carboxamide;hydrochloride (PubChem CID 22382572) has the molecular formula C26H28ClN3O5 and a molecular weight of 497.98 g/mol. Its IUPAC name is 2-(N-[3-(aminomethyl)benzoyl]-3-hydroxyanilino)acetic acid;2,3-dihydro-1H-indene-5-carboxamide;hydrochloride.

Molecular Properties

Compound Name2-(N-[3-(aminomethyl)benzoyl]-3-hydroxyanilino)acetic acid;2,3-dihydro-1H-indene-5-carboxamide;hydrochloride
PubChem CID22382572
Molecular FormulaC26H28ClN3O5
Molecular Weight497.98 g/mol
Exact Mass497.17
IUPAC Name2-(N-[3-(aminomethyl)benzoyl]-3-hydroxyanilino)acetic acid;2,3-dihydro-1H-indene-5-carboxamide;hydrochloride
SMILESCl.NC(=O)c1ccc2c(c1)CCC2.NCc1cccc(C(=O)N(CC(=O)O)c2cccc(O)c2)c1
InChIInChI=1S/C16H16N2O4.C10H11NO.ClH/c17-9-11-3-1-4-12(7-11)16(22)18(10-15(20)21)13-5-2-6-14(19)8-13;11-10(12)9-5-4-7-2-1-3-8(7)6-9;/h1-8,19H,9-10,17H2,(H,20,21);4-6H,1-3H2,(H2,11,12);1H
InChIKeyLYCUOXTUXHBKLF-UHFFFAOYSA-N
XLogP3.28
TPSA146.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.98
LogP ≤ 53.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(N-[3-(aminomethyl)benzoyl]-3-hydroxyanilino)acetic acid;2,3-dihydro-1H-indene-5-carboxamide;hydrochloride?
The IUPAC name of 2-(N-[3-(aminomethyl)benzoyl]-3-hydroxyanilino)acetic acid;2,3-dihydro-1H-indene-5-carboxamide;hydrochloride (CID 22382572) is 2-(N-[3-(aminomethyl)benzoyl]-3-hydroxyanilino)acetic acid;2,3-dihydro-1H-indene-5-carboxamide;hydrochloride.
What is the SMILES notation for 2-(N-[3-(aminomethyl)benzoyl]-3-hydroxyanilino)acetic acid;2,3-dihydro-1H-indene-5-carboxamide;hydrochloride?
The canonical SMILES for 2-(N-[3-(aminomethyl)benzoyl]-3-hydroxyanilino)acetic acid;2,3-dihydro-1H-indene-5-carboxamide;hydrochloride is Cl.NC(=O)c1ccc2c(c1)CCC2.NCc1cccc(C(=O)N(CC(=O)O)c2cccc(O)c2)c1.
What is the InChIKey of 2-(N-[3-(aminomethyl)benzoyl]-3-hydroxyanilino)acetic acid;2,3-dihydro-1H-indene-5-carboxamide;hydrochloride?
The InChIKey is LYCUOXTUXHBKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4.C10H11NO.ClH/c17-9-11-3-1-4-12(7-11)16(22)18(10-15(20)21)13-5-2-6-14(19)8-13;11-10(12)9-5-4-7-2-1-3-8(7)6-9;/h1-8,19H,9-10,17H2,(H,20,21);4-6H,1-3H2,(H2,11,12);1H.
What are the key properties of 2-(N-[3-(aminomethyl)benzoyl]-3-hydroxyanilino)acetic acid;2,3-dihydro-1H-indene-5-carboxamide;hydrochloride?
2-(N-[3-(aminomethyl)benzoyl]-3-hydroxyanilino)acetic acid;2,3-dihydro-1H-indene-5-carboxamide;hydrochloride has a molecular weight of 497.98 g/mol, XLogP of 3.28, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[3-(aminomethyl)benzoyl]-3-hydroxyanilino)acetic acid;2,3-dihydro-1H-indene-5-carboxamide;hydrochloride is sourced from PubChem (CID 22382572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).