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

C27H30ClN5O5 — CID 69369169

IUPAC1-(2-aminoacetyl)-2,3-dihydroindole-6-carboxamide;2-(N-[3-(aminomethyl)benzoyl]anilino)acetic acid;hydrochloride
SMILESCl.NCC(=O)N1CCc2ccc(C(N)=O)cc21.NCc1cccc(C(=O)N(CC(=O)O)c2ccccc2)c1
InChIInChI=1S/C16H16N2O3.C11H13N3O2.ClH/c17-10-12-5-4-6-13(9-12)16(21)18(11-15(19)20)14-7-2-1-3-8-14;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);1H
InChIKeyNWDOOGUYAAIGQL-UHFFFAOYSA-N
MW540.02 g/mol
LogP1.93
Rot. Bonds7

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

1-(2-aminoacetyl)-2,3-dihydroindole-6-carboxamide;2-(N-[3-(aminomethyl)benzoyl]anilino)acetic acid;hydrochloride (PubChem CID 69369169) has the molecular formula C27H30ClN5O5 and a molecular weight of 540.02 g/mol. Its IUPAC name is 1-(2-aminoacetyl)-2,3-dihydroindole-6-carboxamide;2-(N-[3-(aminomethyl)benzoyl]anilino)acetic acid;hydrochloride.

Molecular Properties

Compound Name1-(2-aminoacetyl)-2,3-dihydroindole-6-carboxamide;2-(N-[3-(aminomethyl)benzoyl]anilino)acetic acid;hydrochloride
PubChem CID69369169
Molecular FormulaC27H30ClN5O5
Molecular Weight540.02 g/mol
Exact Mass539.19
IUPAC Name1-(2-aminoacetyl)-2,3-dihydroindole-6-carboxamide;2-(N-[3-(aminomethyl)benzoyl]anilino)acetic acid;hydrochloride
SMILESCl.NCC(=O)N1CCc2ccc(C(N)=O)cc21.NCc1cccc(C(=O)N(CC(=O)O)c2ccccc2)c1
InChIInChI=1S/C16H16N2O3.C11H13N3O2.ClH/c17-10-12-5-4-6-13(9-12)16(21)18(11-15(19)20)14-7-2-1-3-8-14;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);1H
InChIKeyNWDOOGUYAAIGQL-UHFFFAOYSA-N
XLogP1.93
TPSA173.05 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.02
LogP ≤ 51.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-aminoacetyl)-2,3-dihydroindole-6-carboxamide;2-[3-(aminomethyl)-N-benzoylanilino]acetic acid
CID 70089119
2-[3-(aminomethyl)-N-benzoylanilino]acetic acid;1-[2-(methylamino)acetyl]-2,3-dihydroindole-6-carboxamide
CID 70091316
1-[(1R,2R)-2-aminocyclohexanecarbonyl]-2,3-dihydroindole-6-carboxamide;2-(N-[3-(aminomethyl)benzoyl]anilino)acetic acid;dihydrochloride
CID 20812783
2-(N-[3-(aminomethyl)benzoyl]anilino)acetic acid;1-oxo-2,3-dihydroindene-5-carboxamide
CID 70091148
[2-(N-[3-(aminomethyl)benzoyl]anilino)acetyl] 2,2,2-trifluoroacetate;1-[(2S)-2-hydroxypropanoyl]-2,3-dihydroindole-6-carboxamide
CID 87797266
1-(2-amino-2-hydroxy-3-oxobutanoyl)-2,3-dihydroindole-6-carboxamide;[2-(N-[3-(aminomethyl)benzoyl]anilino)acetyl] 2,2,2-trifluoroacetate
CID 87796475
2-(N-[3-(aminomethyl)benzoyl]-3-hydroxyanilino)acetic acid;2,3-dihydro-1H-indene-5-carboxamide;hydrochloride
CID 22382572
2-[[3-(aminomethyl)benzoyl]-(6-amino-3-pyridinyl)amino]acetic acid;2,3-dihydro-1H-indene-5-carboxamide;dihydrochloride
CID 22034308
2-(N-[3-(aminomethyl)benzoyl]-2-chloroanilino)acetic acid;2,3-dihydro-1H-indene-5-carboxamide;hydrochloride
CID 22382600
2-[3-(aminomethyl)-N-benzoylanilino]acetic acid;5,6,7,8-tetrahydronaphthalene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 70088412
2-[[3-(aminomethyl)benzoyl]-(2,3-dihydro-1-benzofuran-5-yl)amino]acetic acid
CID 22034284
2-[[3-(aminomethyl)benzoyl]-(3-methyl-1-benzothiophen-2-yl)amino]acetic acid;2,3-dihydro-1H-indene-5-carboxamide;hydrochloride
CID 22034306

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoacetyl)-2,3-dihydroindole-6-carboxamide;2-(N-[3-(aminomethyl)benzoyl]anilino)acetic acid;hydrochloride?
The IUPAC name of 1-(2-aminoacetyl)-2,3-dihydroindole-6-carboxamide;2-(N-[3-(aminomethyl)benzoyl]anilino)acetic acid;hydrochloride (CID 69369169) is 1-(2-aminoacetyl)-2,3-dihydroindole-6-carboxamide;2-(N-[3-(aminomethyl)benzoyl]anilino)acetic acid;hydrochloride.
What is the SMILES notation for 1-(2-aminoacetyl)-2,3-dihydroindole-6-carboxamide;2-(N-[3-(aminomethyl)benzoyl]anilino)acetic acid;hydrochloride?
The canonical SMILES for 1-(2-aminoacetyl)-2,3-dihydroindole-6-carboxamide;2-(N-[3-(aminomethyl)benzoyl]anilino)acetic acid;hydrochloride is Cl.NCC(=O)N1CCc2ccc(C(N)=O)cc21.NCc1cccc(C(=O)N(CC(=O)O)c2ccccc2)c1.
What is the InChIKey of 1-(2-aminoacetyl)-2,3-dihydroindole-6-carboxamide;2-(N-[3-(aminomethyl)benzoyl]anilino)acetic acid;hydrochloride?
The InChIKey is NWDOOGUYAAIGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3.C11H13N3O2.ClH/c17-10-12-5-4-6-13(9-12)16(21)18(11-15(19)20)14-7-2-1-3-8-14;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);1H.
What are the key properties of 1-(2-aminoacetyl)-2,3-dihydroindole-6-carboxamide;2-(N-[3-(aminomethyl)benzoyl]anilino)acetic acid;hydrochloride?
1-(2-aminoacetyl)-2,3-dihydroindole-6-carboxamide;2-(N-[3-(aminomethyl)benzoyl]anilino)acetic acid;hydrochloride has a molecular weight of 540.02 g/mol, XLogP of 1.93, 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-(N-[3-(aminomethyl)benzoyl]anilino)acetic acid;hydrochloride is sourced from PubChem (CID 69369169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).