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

C26H27Cl2N3O4 — CID 22382600

IUPAC2-(N-[3-(aminomethyl)benzoyl]-2-chloroanilino)acetic acid;2,3-dihydro-1H-indene-5-carboxamide;hydrochloride
SMILESCl.NC(=O)c1ccc2c(c1)CCC2.NCc1cccc(C(=O)N(CC(=O)O)c2ccccc2Cl)c1
InChIInChI=1S/C16H15ClN2O3.C10H11NO.ClH/c17-13-6-1-2-7-14(13)19(10-15(20)21)16(22)12-5-3-4-11(8-12)9-18;11-10(12)9-5-4-7-2-1-3-8(7)6-9;/h1-8H,9-10,18H2,(H,20,21);4-6H,1-3H2,(H2,11,12);1H
InChIKeyZAIQSHNBSDWCEE-UHFFFAOYSA-N
MW516.43 g/mol
LogP4.23
Rot. Bonds6

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

2-(N-[3-(aminomethyl)benzoyl]-2-chloroanilino)acetic acid;2,3-dihydro-1H-indene-5-carboxamide;hydrochloride (PubChem CID 22382600) has the molecular formula C26H27Cl2N3O4 and a molecular weight of 516.43 g/mol. Its IUPAC name is 2-(N-[3-(aminomethyl)benzoyl]-2-chloroanilino)acetic acid;2,3-dihydro-1H-indene-5-carboxamide;hydrochloride.

Molecular Properties

Compound Name2-(N-[3-(aminomethyl)benzoyl]-2-chloroanilino)acetic acid;2,3-dihydro-1H-indene-5-carboxamide;hydrochloride
PubChem CID22382600
Molecular FormulaC26H27Cl2N3O4
Molecular Weight516.43 g/mol
Exact Mass515.14
IUPAC Name2-(N-[3-(aminomethyl)benzoyl]-2-chloroanilino)acetic acid;2,3-dihydro-1H-indene-5-carboxamide;hydrochloride
SMILESCl.NC(=O)c1ccc2c(c1)CCC2.NCc1cccc(C(=O)N(CC(=O)O)c2ccccc2Cl)c1
InChIInChI=1S/C16H15ClN2O3.C10H11NO.ClH/c17-13-6-1-2-7-14(13)19(10-15(20)21)16(22)12-5-3-4-11(8-12)9-18;11-10(12)9-5-4-7-2-1-3-8(7)6-9;/h1-8H,9-10,18H2,(H,20,21);4-6H,1-3H2,(H2,11,12);1H
InChIKeyZAIQSHNBSDWCEE-UHFFFAOYSA-N
XLogP4.23
TPSA126.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.43
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-(N-[3-(aminomethyl)benzoyl]-2-chloroanilino)acetic acid;2,3-dihydro-1H-indene-5-carboxamide;hydrochloride 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-(N-[3-(aminomethyl)benzoyl]-2-chloroanilino)acetic acid;2,3-dihydro-1H-indene-5-carboxamide;hydrochloride?
The IUPAC name of 2-(N-[3-(aminomethyl)benzoyl]-2-chloroanilino)acetic acid;2,3-dihydro-1H-indene-5-carboxamide;hydrochloride (CID 22382600) is 2-(N-[3-(aminomethyl)benzoyl]-2-chloroanilino)acetic acid;2,3-dihydro-1H-indene-5-carboxamide;hydrochloride.
What is the SMILES notation for 2-(N-[3-(aminomethyl)benzoyl]-2-chloroanilino)acetic acid;2,3-dihydro-1H-indene-5-carboxamide;hydrochloride?
The canonical SMILES for 2-(N-[3-(aminomethyl)benzoyl]-2-chloroanilino)acetic acid;2,3-dihydro-1H-indene-5-carboxamide;hydrochloride is Cl.NC(=O)c1ccc2c(c1)CCC2.NCc1cccc(C(=O)N(CC(=O)O)c2ccccc2Cl)c1.
What is the InChIKey of 2-(N-[3-(aminomethyl)benzoyl]-2-chloroanilino)acetic acid;2,3-dihydro-1H-indene-5-carboxamide;hydrochloride?
The InChIKey is ZAIQSHNBSDWCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O3.C10H11NO.ClH/c17-13-6-1-2-7-14(13)19(10-15(20)21)16(22)12-5-3-4-11(8-12)9-18;11-10(12)9-5-4-7-2-1-3-8(7)6-9;/h1-8H,9-10,18H2,(H,20,21);4-6H,1-3H2,(H2,11,12);1H.
What are the key properties of 2-(N-[3-(aminomethyl)benzoyl]-2-chloroanilino)acetic acid;2,3-dihydro-1H-indene-5-carboxamide;hydrochloride?
2-(N-[3-(aminomethyl)benzoyl]-2-chloroanilino)acetic acid;2,3-dihydro-1H-indene-5-carboxamide;hydrochloride has a molecular weight of 516.43 g/mol, XLogP of 4.23, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[3-(aminomethyl)benzoyl]-2-chloroanilino)acetic acid;2,3-dihydro-1H-indene-5-carboxamide;hydrochloride is sourced from PubChem (CID 22382600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).