2-[1-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]-5-chloro-2,3-dihydroindol-3-yl]-N,N-dimethylacetamide;hydrochloride

C18H25Cl2N3O3 — CID 120794293

IUPAC2-[1-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]-5-chloro-2,3-dihydroindol-3-yl]-N,N-dimethylacetamide;hydrochloride
SMILESCN(C)C(=O)CC1CN(C(=O)[C@@H]2CC[C@H](CN)O2)c2ccc(Cl)cc21.Cl
InChIInChI=1S/C18H24ClN3O3.ClH/c1-21(2)17(23)7-11-10-22(15-5-3-12(19)8-14(11)15)18(24)16-6-4-13(9-20)25-16;/h3,5,8,11,13,16H,4,6-7,9-10,20H2,1-2H3;1H/t11?,13-,16+;/m1./s1
InChIKeyIJCCESMJRCFCJE-QZLWJKHFSA-N
MW402.32 g/mol
LogP2.18
Rot. Bonds4

About 2-[1-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]-5-chloro-2,3-dihydroindol-3-yl]-N,N-dimethylacetamide;hydrochloride

2-[1-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]-5-chloro-2,3-dihydroindol-3-yl]-N,N-dimethylacetamide;hydrochloride (PubChem CID 120794293) has the molecular formula C18H25Cl2N3O3 and a molecular weight of 402.32 g/mol. Its IUPAC name is 2-[1-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]-5-chloro-2,3-dihydroindol-3-yl]-N,N-dimethylacetamide;hydrochloride.

Molecular Properties

Compound Name2-[1-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]-5-chloro-2,3-dihydroindol-3-yl]-N,N-dimethylacetamide;hydrochloride
PubChem CID120794293
Molecular FormulaC18H25Cl2N3O3
Molecular Weight402.32 g/mol
Exact Mass401.13
IUPAC Name2-[1-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]-5-chloro-2,3-dihydroindol-3-yl]-N,N-dimethylacetamide;hydrochloride
SMILESCN(C)C(=O)CC1CN(C(=O)[C@@H]2CC[C@H](CN)O2)c2ccc(Cl)cc21.Cl
InChIInChI=1S/C18H24ClN3O3.ClH/c1-21(2)17(23)7-11-10-22(15-5-3-12(19)8-14(11)15)18(24)16-6-4-13(9-20)25-16;/h3,5,8,11,13,16H,4,6-7,9-10,20H2,1-2H3;1H/t11?,13-,16+;/m1./s1
InChIKeyIJCCESMJRCFCJE-QZLWJKHFSA-N
XLogP2.18
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.32
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-chloro-1-[3,5-dimethyl-4-(methylaminomethyl)benzoyl]-2,3-dihydroindol-3-yl]-N,N-dimethylacetamide
CID 167961399
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone;hydrochloride
CID 120793633
2-[5-chloro-1-[4-(cyclopropylmethoxy)benzoyl]-2,3-dihydroindol-3-yl]-N,N-dimethylacetamide
CID 167973633
2-[5-chloro-1-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carbonyl)-2,3-dihydroindol-3-yl]-N,N-dimethylacetamide
CID 154841269
(2S,5R)-5-(aminomethyl)-N-[5-chloro-2-(dimethylamino)phenyl]oxolane-2-carboxamide;dihydrochloride
CID 120798661
(2S,5R)-5-(aminomethyl)-N-(5-chloro-2,3-dihydro-1-benzofuran-3-yl)oxolane-2-carboxamide;hydrochloride
CID 120795911
(2S,5R)-5-(aminomethyl)-N-(4-chloro-2-methylphenyl)oxolane-2-carboxamide;hydrochloride
CID 120782775
(2R,5R)-5-(aminomethyl)-N,N-dimethyloxolane-2-carboxamide
CID 97050721
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(4-chloro-2,3-dihydroindol-1-yl)methanone
CID 120793592
(2S,5R)-5-(aminomethyl)-N-(5-chloro-2,3-dihydro-1-benzofuran-3-yl)oxolane-2-carboxamide
CID 120795912
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 120784052
1-[5-(aminomethyl)oxolan-2-yl]-2-(2,5-dichlorophenyl)ethanone
CID 116589208

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]-5-chloro-2,3-dihydroindol-3-yl]-N,N-dimethylacetamide;hydrochloride?
The IUPAC name of 2-[1-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]-5-chloro-2,3-dihydroindol-3-yl]-N,N-dimethylacetamide;hydrochloride (CID 120794293) is 2-[1-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]-5-chloro-2,3-dihydroindol-3-yl]-N,N-dimethylacetamide;hydrochloride.
What is the SMILES notation for 2-[1-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]-5-chloro-2,3-dihydroindol-3-yl]-N,N-dimethylacetamide;hydrochloride?
The canonical SMILES for 2-[1-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]-5-chloro-2,3-dihydroindol-3-yl]-N,N-dimethylacetamide;hydrochloride is CN(C)C(=O)CC1CN(C(=O)[C@@H]2CC[C@H](CN)O2)c2ccc(Cl)cc21.Cl.
What is the InChIKey of 2-[1-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]-5-chloro-2,3-dihydroindol-3-yl]-N,N-dimethylacetamide;hydrochloride?
The InChIKey is IJCCESMJRCFCJE-QZLWJKHFSA-N. The full InChI is InChI=1S/C18H24ClN3O3.ClH/c1-21(2)17(23)7-11-10-22(15-5-3-12(19)8-14(11)15)18(24)16-6-4-13(9-20)25-16;/h3,5,8,11,13,16H,4,6-7,9-10,20H2,1-2H3;1H/t11?,13-,16+;/m1./s1.
What are the key properties of 2-[1-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]-5-chloro-2,3-dihydroindol-3-yl]-N,N-dimethylacetamide;hydrochloride?
2-[1-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]-5-chloro-2,3-dihydroindol-3-yl]-N,N-dimethylacetamide;hydrochloride has a molecular weight of 402.32 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]-5-chloro-2,3-dihydroindol-3-yl]-N,N-dimethylacetamide;hydrochloride is sourced from PubChem (CID 120794293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).