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

C28H25ClN2O6 — CID 3592875

IUPACmethyl 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
SMILESCOC(=O)C1Cc2c([nH]c3ccccc23)CN1C(=O)COc1cc2oc(=O)c3c(c2cc1Cl)CCCC3
InChIInChI=1S/C28H25ClN2O6/c1-35-28(34)23-11-18-16-7-4-5-9-21(16)30-22(18)13-31(23)26(32)14-36-25-12-24-19(10-20(25)29)15-6-2-3-8-17(15)27(33)37-24/h4-5,7,9-10,12,23,30H,2-3,6,8,11,13-14H2,1H3
InChIKeyQUKNLEDGOVGFSI-UHFFFAOYSA-N
MW520.97 g/mol
LogP4.31
Rot. Bonds4

About 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

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 (PubChem CID 3592875) has the molecular formula C28H25ClN2O6 and a molecular weight of 520.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID3592875
Molecular FormulaC28H25ClN2O6
Molecular Weight520.97 g/mol
Exact Mass520.14
IUPAC Namemethyl 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
SMILESCOC(=O)C1Cc2c([nH]c3ccccc23)CN1C(=O)COc1cc2oc(=O)c3c(c2cc1Cl)CCCC3
InChIInChI=1S/C28H25ClN2O6/c1-35-28(34)23-11-18-16-7-4-5-9-21(16)30-22(18)13-31(23)26(32)14-36-25-12-24-19(10-20(25)29)15-6-2-3-8-17(15)27(33)37-24/h4-5,7,9-10,12,23,30H,2-3,6,8,11,13-14H2,1H3
InChIKeyQUKNLEDGOVGFSI-UHFFFAOYSA-N
XLogP4.31
TPSA101.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.97
LogP ≤ 54.31
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-[(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1Cc2c([nH]c3ccccc23)CN1C(=O)COc1cc2oc(=O)c3c(c2cc1Cl)CCCC3.
What is the InChIKey of 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?
The InChIKey is QUKNLEDGOVGFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN2O6/c1-35-28(34)23-11-18-16-7-4-5-9-21(16)30-22(18)13-31(23)26(32)14-36-25-12-24-19(10-20(25)29)15-6-2-3-8-17(15)27(33)37-24/h4-5,7,9-10,12,23,30H,2-3,6,8,11,13-14H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 520.97 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3592875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).