methyl 2-[2-(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

C32H27ClN2O6 — CID 3738466

IUPACmethyl 2-[2-(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)C1Cc2c([nH]c3ccccc23)CN1C(=O)COc1cc2oc(=O)c(Cc3ccccc3)c(C)c2cc1Cl
InChIInChI=1S/C32H27ClN2O6/c1-18-21-13-24(33)29(15-28(21)41-31(37)22(18)12-19-8-4-3-5-9-19)40-17-30(36)35-16-26-23(14-27(35)32(38)39-2)20-10-6-7-11-25(20)34-26/h3-11,13,15,27,34H,12,14,16-17H2,1-2H3
InChIKeyFXRJEWAGVIAVSR-UHFFFAOYSA-N
MW571.03 g/mol
LogP5.33
Rot. Bonds6

About methyl 2-[2-(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

methyl 2-[2-(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (PubChem CID 3738466) has the molecular formula C32H27ClN2O6 and a molecular weight of 571.03 g/mol. Its IUPAC name is methyl 2-[2-(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
PubChem CID3738466
Molecular FormulaC32H27ClN2O6
Molecular Weight571.03 g/mol
Exact Mass570.16
IUPAC Namemethyl 2-[2-(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)C1Cc2c([nH]c3ccccc23)CN1C(=O)COc1cc2oc(=O)c(Cc3ccccc3)c(C)c2cc1Cl
InChIInChI=1S/C32H27ClN2O6/c1-18-21-13-24(33)29(15-28(21)41-31(37)22(18)12-19-8-4-3-5-9-19)40-17-30(36)35-16-26-23(14-27(35)32(38)39-2)20-10-6-7-11-25(20)34-26/h3-11,13,15,27,34H,12,14,16-17H2,1-2H3
InChIKeyFXRJEWAGVIAVSR-UHFFFAOYSA-N
XLogP5.33
TPSA101.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.03
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[2-(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate with MolForge

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Related Compounds

methyl 2-[2-(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl)oxyacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 3771711
methyl 2-[2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 3592875
methyl 2-[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 4210347
methyl 2-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 4519156
methyl 2-[2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 5221598
methyl (2S)-2-(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl)oxy-2-phenylacetate
CID 42235094
3-benzyl-6-chloro-4-methyl-7-[(2R)-3-oxobutan-2-yl]oxychromen-2-one
CID 42154879
3-benzyl-6-chloro-4-methyl-7-(2H-tetrazol-5-ylmethoxy)chromen-2-one
CID 2045768
(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl) N,N-dimethylcarbamate
CID 21024393
methyl (3S)-2-(2-morpholin-4-ium-4-ylacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 7088329
methyl (3S)-2-(propan-2-ylcarbamoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 57395527
2-O-tert-butyl 3-O-methyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2,3-dicarboxylate
CID 74324887

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl 2-[2-(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (CID 3738466) is methyl 2-[2-(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl 2-[2-(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl 2-[2-(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is COC(=O)C1Cc2c([nH]c3ccccc23)CN1C(=O)COc1cc2oc(=O)c(Cc3ccccc3)c(C)c2cc1Cl.
What is the InChIKey of methyl 2-[2-(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The InChIKey is FXRJEWAGVIAVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27ClN2O6/c1-18-21-13-24(33)29(15-28(21)41-31(37)22(18)12-19-8-4-3-5-9-19)40-17-30(36)35-16-26-23(14-27(35)32(38)39-2)20-10-6-7-11-25(20)34-26/h3-11,13,15,27,34H,12,14,16-17H2,1-2H3.
What are the key properties of methyl 2-[2-(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
methyl 2-[2-(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate has a molecular weight of 571.03 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 3738466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).