6-chloro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-one;2-(6-chloro-1-oxo-3,4-dihydropyrano[3,4-b]indol-9-yl)acetic acid

C24H18Cl2N2O6 — CID 161493389

IUPAC6-chloro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-one;2-(6-chloro-1-oxo-3,4-dihydropyrano[3,4-b]indol-9-yl)acetic acid
SMILESO=C(O)Cn1c2c(c3cc(Cl)ccc31)CCOC2=O.O=C1OCCc2c1[nH]c1ccc(Cl)cc21
InChIInChI=1S/C13H10ClNO4.C11H8ClNO2/c14-7-1-2-10-9(5-7)8-3-4-19-13(18)12(8)15(10)6-11(16)17;12-6-1-2-9-8(5-6)7-3-4-15-11(14)10(7)13-9/h1-2,5H,3-4,6H2,(H,16,17);1-2,5,13H,3-4H2
InChIKeyWFWSVZVPBOSSHC-UHFFFAOYSA-N
MW501.32 g/mol
LogP4.63
Rot. Bonds2

About 6-chloro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-one;2-(6-chloro-1-oxo-3,4-dihydropyrano[3,4-b]indol-9-yl)acetic acid

6-chloro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-one;2-(6-chloro-1-oxo-3,4-dihydropyrano[3,4-b]indol-9-yl)acetic acid (PubChem CID 161493389) has the molecular formula C24H18Cl2N2O6 and a molecular weight of 501.32 g/mol. Its IUPAC name is 6-chloro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-one;2-(6-chloro-1-oxo-3,4-dihydropyrano[3,4-b]indol-9-yl)acetic acid.

Molecular Properties

Compound Name6-chloro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-one;2-(6-chloro-1-oxo-3,4-dihydropyrano[3,4-b]indol-9-yl)acetic acid
PubChem CID161493389
Molecular FormulaC24H18Cl2N2O6
Molecular Weight501.32 g/mol
Exact Mass500.05
IUPAC Name6-chloro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-one;2-(6-chloro-1-oxo-3,4-dihydropyrano[3,4-b]indol-9-yl)acetic acid
SMILESO=C(O)Cn1c2c(c3cc(Cl)ccc31)CCOC2=O.O=C1OCCc2c1[nH]c1ccc(Cl)cc21
InChIInChI=1S/C13H10ClNO4.C11H8ClNO2/c14-7-1-2-10-9(5-7)8-3-4-19-13(18)12(8)15(10)6-11(16)17;12-6-1-2-9-8(5-6)7-3-4-15-11(14)10(7)13-9/h1-2,5H,3-4,6H2,(H,16,17);1-2,5,13H,3-4H2
InChIKeyWFWSVZVPBOSSHC-UHFFFAOYSA-N
XLogP4.63
TPSA110.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.32
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-one;2-(6-chloro-1-oxo-3,4-dihydropyrano[3,4-b]indol-9-yl)acetic acid?
The IUPAC name of 6-chloro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-one;2-(6-chloro-1-oxo-3,4-dihydropyrano[3,4-b]indol-9-yl)acetic acid (CID 161493389) is 6-chloro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-one;2-(6-chloro-1-oxo-3,4-dihydropyrano[3,4-b]indol-9-yl)acetic acid.
What is the SMILES notation for 6-chloro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-one;2-(6-chloro-1-oxo-3,4-dihydropyrano[3,4-b]indol-9-yl)acetic acid?
The canonical SMILES for 6-chloro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-one;2-(6-chloro-1-oxo-3,4-dihydropyrano[3,4-b]indol-9-yl)acetic acid is O=C(O)Cn1c2c(c3cc(Cl)ccc31)CCOC2=O.O=C1OCCc2c1[nH]c1ccc(Cl)cc21.
What is the InChIKey of 6-chloro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-one;2-(6-chloro-1-oxo-3,4-dihydropyrano[3,4-b]indol-9-yl)acetic acid?
The InChIKey is WFWSVZVPBOSSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNO4.C11H8ClNO2/c14-7-1-2-10-9(5-7)8-3-4-19-13(18)12(8)15(10)6-11(16)17;12-6-1-2-9-8(5-6)7-3-4-15-11(14)10(7)13-9/h1-2,5H,3-4,6H2,(H,16,17);1-2,5,13H,3-4H2.
What are the key properties of 6-chloro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-one;2-(6-chloro-1-oxo-3,4-dihydropyrano[3,4-b]indol-9-yl)acetic acid?
6-chloro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-one;2-(6-chloro-1-oxo-3,4-dihydropyrano[3,4-b]indol-9-yl)acetic acid has a molecular weight of 501.32 g/mol, XLogP of 4.63, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-one;2-(6-chloro-1-oxo-3,4-dihydropyrano[3,4-b]indol-9-yl)acetic acid is sourced from PubChem (CID 161493389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).