(2S,5R)-5-(aminomethyl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]oxolane-2-carboxamide;hydrochloride

C18H26ClN3O2 — CID 120790273

IUPAC(2S,5R)-5-(aminomethyl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]oxolane-2-carboxamide;hydrochloride
SMILESCc1cc(CNC(=O)[C@@H]2CC[C@H](CN)O2)c2[nH]c(C)c(C)c2c1.Cl
InChIInChI=1S/C18H25N3O2.ClH/c1-10-6-13(17-15(7-10)11(2)12(3)21-17)9-20-18(22)16-5-4-14(8-19)23-16;/h6-7,14,16,21H,4-5,8-9,19H2,1-3H3,(H,20,22);1H/t14-,16+;/m1./s1
InChIKeyJQXDKIYRSNDVTP-XMZRARIVSA-N
MW351.88 g/mol
LogP2.64
Rot. Bonds4

About (2S,5R)-5-(aminomethyl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]oxolane-2-carboxamide;hydrochloride

(2S,5R)-5-(aminomethyl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]oxolane-2-carboxamide;hydrochloride (PubChem CID 120790273) has the molecular formula C18H26ClN3O2 and a molecular weight of 351.88 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]oxolane-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]oxolane-2-carboxamide;hydrochloride
PubChem CID120790273
Molecular FormulaC18H26ClN3O2
Molecular Weight351.88 g/mol
Exact Mass351.17
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]oxolane-2-carboxamide;hydrochloride
SMILESCc1cc(CNC(=O)[C@@H]2CC[C@H](CN)O2)c2[nH]c(C)c(C)c2c1.Cl
InChIInChI=1S/C18H25N3O2.ClH/c1-10-6-13(17-15(7-10)11(2)12(3)21-17)9-20-18(22)16-5-4-14(8-19)23-16;/h6-7,14,16,21H,4-5,8-9,19H2,1-3H3,(H,20,22);1H/t14-,16+;/m1./s1
InChIKeyJQXDKIYRSNDVTP-XMZRARIVSA-N
XLogP2.64
TPSA80.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.88
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-[(2,4-dimethylphenyl)methyl]oxolane-2-carboxamide;hydrochloride
CID 120786721
N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-1,4-dioxane-2-carboxamide
CID 71936903
(2R)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-1,4-dioxane-2-carboxamide
CID 95161921
(2S,5R)-5-(aminomethyl)-N-(naphthalen-1-ylmethyl)oxolane-2-carboxamide;hydrochloride
CID 120786169
(2S,5R)-5-(aminomethyl)-N-[[4-(3-methylphenyl)phenyl]methyl]oxolane-2-carboxamide;hydrochloride
CID 120794001
(2S,5R)-5-(aminomethyl)-N-[2-(3,5-dimethylphenyl)ethyl]oxolane-2-carboxamide
CID 120794626
(2S,5R)-5-(aminomethyl)-N-[(4-methyl-2-propoxyphenyl)methyl]oxolane-2-carboxamide;hydrochloride
CID 120795625
(2S,5R)-5-(aminomethyl)-N-[(2,4-difluorophenyl)methyl]oxolane-2-carboxamide;hydrochloride
CID 120786007
(2S,5R)-5-(aminomethyl)-N-[(4-methyl-2-propan-2-yloxyphenyl)methyl]oxolane-2-carboxamide
CID 120795614
(2S,5R)-5-(aminomethyl)-N-[(2-bromophenyl)methyl]oxolane-2-carboxamide;hydrochloride
CID 120785931
(2S,5R)-5-(aminomethyl)-N-[(4-methyl-2-morpholin-4-ylphenyl)methyl]oxolane-2-carboxamide
CID 120801274
(2S,5R)-5-(aminomethyl)-N-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]oxolane-2-carboxamide;hydrochloride
CID 120795597

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]oxolane-2-carboxamide;hydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]oxolane-2-carboxamide;hydrochloride (CID 120790273) is (2S,5R)-5-(aminomethyl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]oxolane-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]oxolane-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]oxolane-2-carboxamide;hydrochloride is Cc1cc(CNC(=O)[C@@H]2CC[C@H](CN)O2)c2[nH]c(C)c(C)c2c1.Cl.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]oxolane-2-carboxamide;hydrochloride?
The InChIKey is JQXDKIYRSNDVTP-XMZRARIVSA-N. The full InChI is InChI=1S/C18H25N3O2.ClH/c1-10-6-13(17-15(7-10)11(2)12(3)21-17)9-20-18(22)16-5-4-14(8-19)23-16;/h6-7,14,16,21H,4-5,8-9,19H2,1-3H3,(H,20,22);1H/t14-,16+;/m1./s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]oxolane-2-carboxamide;hydrochloride?
(2S,5R)-5-(aminomethyl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]oxolane-2-carboxamide;hydrochloride has a molecular weight of 351.88 g/mol, XLogP of 2.64, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]oxolane-2-carboxamide;hydrochloride is sourced from PubChem (CID 120790273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).