[(1R,3R)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-3-[hydroxy(methoxy)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-6-yl] 2-chloroacetate

C24H22Cl2N2O7 — CID 142101079

IUPAC[(1R,3R)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-3-[hydroxy(methoxy)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-6-yl] 2-chloroacetate
SMILESCOC(O)[C@H]1Cc2c([nH]c3ccc(OC(=O)CCl)cc23)[C@@H](c2ccc3c(c2)OCO3)N1C(=O)CCl
InChIInChI=1S/C24H22Cl2N2O7/c1-32-24(31)17-8-15-14-7-13(35-21(30)10-26)3-4-16(14)27-22(15)23(28(17)20(29)9-25)12-2-5-18-19(6-12)34-11-33-18/h2-7,17,23-24,27,31H,8-11H2,1H3/t17-,23-,24?/m1/s1
InChIKeyAFGIGJKBNSWPCB-KWTFHKEJSA-N
MW521.35 g/mol
LogP3.09
Rot. Bonds6

About [(1R,3R)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-3-[hydroxy(methoxy)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-6-yl] 2-chloroacetate

[(1R,3R)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-3-[hydroxy(methoxy)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-6-yl] 2-chloroacetate (PubChem CID 142101079) has the molecular formula C24H22Cl2N2O7 and a molecular weight of 521.35 g/mol. Its IUPAC name is [(1R,3R)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-3-[hydroxy(methoxy)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-6-yl] 2-chloroacetate.

Molecular Properties

Compound Name[(1R,3R)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-3-[hydroxy(methoxy)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-6-yl] 2-chloroacetate
PubChem CID142101079
Molecular FormulaC24H22Cl2N2O7
Molecular Weight521.35 g/mol
Exact Mass520.08
IUPAC Name[(1R,3R)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-3-[hydroxy(methoxy)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-6-yl] 2-chloroacetate
SMILESCOC(O)[C@H]1Cc2c([nH]c3ccc(OC(=O)CCl)cc23)[C@@H](c2ccc3c(c2)OCO3)N1C(=O)CCl
InChIInChI=1S/C24H22Cl2N2O7/c1-32-24(31)17-8-15-14-7-13(35-21(30)10-26)3-4-16(14)27-22(15)23(28(17)20(29)9-25)12-2-5-18-19(6-12)34-11-33-18/h2-7,17,23-24,27,31H,8-11H2,1H3/t17-,23-,24?/m1/s1
InChIKeyAFGIGJKBNSWPCB-KWTFHKEJSA-N
XLogP3.09
TPSA110.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.35
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-3-[hydroxy(methoxy)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-6-yl] 2-chloroacetate?
The IUPAC name of [(1R,3R)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-3-[hydroxy(methoxy)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-6-yl] 2-chloroacetate (CID 142101079) is [(1R,3R)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-3-[hydroxy(methoxy)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-6-yl] 2-chloroacetate.
What is the SMILES notation for [(1R,3R)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-3-[hydroxy(methoxy)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-6-yl] 2-chloroacetate?
The canonical SMILES for [(1R,3R)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-3-[hydroxy(methoxy)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-6-yl] 2-chloroacetate is COC(O)[C@H]1Cc2c([nH]c3ccc(OC(=O)CCl)cc23)[C@@H](c2ccc3c(c2)OCO3)N1C(=O)CCl.
What is the InChIKey of [(1R,3R)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-3-[hydroxy(methoxy)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-6-yl] 2-chloroacetate?
The InChIKey is AFGIGJKBNSWPCB-KWTFHKEJSA-N. The full InChI is InChI=1S/C24H22Cl2N2O7/c1-32-24(31)17-8-15-14-7-13(35-21(30)10-26)3-4-16(14)27-22(15)23(28(17)20(29)9-25)12-2-5-18-19(6-12)34-11-33-18/h2-7,17,23-24,27,31H,8-11H2,1H3/t17-,23-,24?/m1/s1.
What are the key properties of [(1R,3R)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-3-[hydroxy(methoxy)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-6-yl] 2-chloroacetate?
[(1R,3R)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-3-[hydroxy(methoxy)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-6-yl] 2-chloroacetate has a molecular weight of 521.35 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-3-[hydroxy(methoxy)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-6-yl] 2-chloroacetate is sourced from PubChem (CID 142101079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).