[2-[5,8-dichloro-1-(cyclobutadienyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetyl] 2-(5,8-dichloro-1-cyclopropyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate

C33H26Cl4N2O5 — CID 91272702

IUPAC[2-[5,8-dichloro-1-(cyclobutadienyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetyl] 2-(5,8-dichloro-1-cyclopropyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate
SMILESO=C(CC1(C2=CC=C2)OCCc2c1[nH]c1c(Cl)ccc(Cl)c21)OC(=O)CC1(C2CC2)OCCc2c1[nH]c1c(Cl)ccc(Cl)c21
InChIInChI=1S/C33H26Cl4N2O5/c34-20-6-8-22(36)28-26(20)18-10-12-42-32(30(18)38-28,16-2-1-3-16)14-24(40)44-25(41)15-33(17-4-5-17)31-19(11-13-43-33)27-21(35)7-9-23(37)29(27)39-31/h1-3,6-9,17,38-39H,4-5,10-15H2
InChIKeyJGMNAFAEAGLDNK-UHFFFAOYSA-N
MW672.39 g/mol
LogP8.26
Rot. Bonds6

About [2-[5,8-dichloro-1-(cyclobutadienyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetyl] 2-(5,8-dichloro-1-cyclopropyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate

[2-[5,8-dichloro-1-(cyclobutadienyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetyl] 2-(5,8-dichloro-1-cyclopropyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate (PubChem CID 91272702) has the molecular formula C33H26Cl4N2O5 and a molecular weight of 672.39 g/mol. Its IUPAC name is [2-[5,8-dichloro-1-(cyclobutadienyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetyl] 2-(5,8-dichloro-1-cyclopropyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate.

Molecular Properties

Compound Name[2-[5,8-dichloro-1-(cyclobutadienyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetyl] 2-(5,8-dichloro-1-cyclopropyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate
PubChem CID91272702
Molecular FormulaC33H26Cl4N2O5
Molecular Weight672.39 g/mol
Exact Mass670.06
IUPAC Name[2-[5,8-dichloro-1-(cyclobutadienyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetyl] 2-(5,8-dichloro-1-cyclopropyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate
SMILESO=C(CC1(C2=CC=C2)OCCc2c1[nH]c1c(Cl)ccc(Cl)c21)OC(=O)CC1(C2CC2)OCCc2c1[nH]c1c(Cl)ccc(Cl)c21
InChIInChI=1S/C33H26Cl4N2O5/c34-20-6-8-22(36)28-26(20)18-10-12-42-32(30(18)38-28,16-2-1-3-16)14-24(40)44-25(41)15-33(17-4-5-17)31-19(11-13-43-33)27-21(35)7-9-23(37)29(27)39-31/h1-3,6-9,17,38-39H,4-5,10-15H2
InChIKeyJGMNAFAEAGLDNK-UHFFFAOYSA-N
XLogP8.26
TPSA93.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.39
LogP ≤ 58.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[5,8-dichloro-1-(cyclobutadienyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetyl] 2-(5,8-dichloro-1-cyclopropyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate?
The IUPAC name of [2-[5,8-dichloro-1-(cyclobutadienyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetyl] 2-(5,8-dichloro-1-cyclopropyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate (CID 91272702) is [2-[5,8-dichloro-1-(cyclobutadienyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetyl] 2-(5,8-dichloro-1-cyclopropyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate.
What is the SMILES notation for [2-[5,8-dichloro-1-(cyclobutadienyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetyl] 2-(5,8-dichloro-1-cyclopropyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate?
The canonical SMILES for [2-[5,8-dichloro-1-(cyclobutadienyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetyl] 2-(5,8-dichloro-1-cyclopropyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate is O=C(CC1(C2=CC=C2)OCCc2c1[nH]c1c(Cl)ccc(Cl)c21)OC(=O)CC1(C2CC2)OCCc2c1[nH]c1c(Cl)ccc(Cl)c21.
What is the InChIKey of [2-[5,8-dichloro-1-(cyclobutadienyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetyl] 2-(5,8-dichloro-1-cyclopropyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate?
The InChIKey is JGMNAFAEAGLDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26Cl4N2O5/c34-20-6-8-22(36)28-26(20)18-10-12-42-32(30(18)38-28,16-2-1-3-16)14-24(40)44-25(41)15-33(17-4-5-17)31-19(11-13-43-33)27-21(35)7-9-23(37)29(27)39-31/h1-3,6-9,17,38-39H,4-5,10-15H2.
What are the key properties of [2-[5,8-dichloro-1-(cyclobutadienyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetyl] 2-(5,8-dichloro-1-cyclopropyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate?
[2-[5,8-dichloro-1-(cyclobutadienyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetyl] 2-(5,8-dichloro-1-cyclopropyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate has a molecular weight of 672.39 g/mol, XLogP of 8.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5,8-dichloro-1-(cyclobutadienyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetyl] 2-(5,8-dichloro-1-cyclopropyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate is sourced from PubChem (CID 91272702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).