bis(tert-butyl 2-(6-chloro-1-sulfanylidene-3,4-dihydropyrano[3,4-b]indol-9-yl)acetate);bis(6-chloro-4,9-dihydro-3H-pyrano[3,4-b]indole-1-thione);6-chloro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-one;2-(6-chloro-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid

C80H70Cl6N6O13S5 — CID 158457779

IUPACbis(tert-butyl 2-(6-chloro-1-sulfanylidene-3,4-dihydropyrano[3,4-b]indol-9-yl)acetate);bis(6-chloro-4,9-dihydro-3H-pyrano[3,4-b]indole-1-thione);6-chloro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-one;2-(6-chloro-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid
SMILESCC(C)(C)OC(=O)Cn1c2c(c3cc(Cl)ccc31)CCOC2=S.CC(C)(C)OC(=O)Cn1c2c(c3cc(Cl)ccc31)CCOC2=S.O=C(O)Cn1c2c(c3cc(Cl)ccc31)CCSC2=O.O=C1OCCc2c1[nH]c1ccc(Cl)cc21.S=C1OCCc2c1[nH]c1ccc(Cl)cc21.S=C1OCCc2c1[nH]c1ccc(Cl)cc21
InChIInChI=1S/2C17H18ClNO3S.C13H10ClNO3S.C11H8ClNO2.2C11H8ClNOS/c2*1-17(2,3)22-14(20)9-19-13-5-4-10(18)8-12(13)11-6-7-21-16(23)15(11)19;14-7-1-2-10-9(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;2*12-6-1-2-9-8(5-6)7-3-4-14-11(15)10(7)13-9/h2*4-5,8H,6-7,9H2,1-3H3;1-2,5H,3-4,6H2,(H,16,17);3*1-2,5,13H,3-4H2
InChIKeyHEUBNZULYLQWME-UHFFFAOYSA-N
MW1696.52 g/mol
LogP19.25
Rot. Bonds6

About bis(tert-butyl 2-(6-chloro-1-sulfanylidene-3,4-dihydropyrano[3,4-b]indol-9-yl)acetate);bis(6-chloro-4,9-dihydro-3H-pyrano[3,4-b]indole-1-thione);6-chloro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-one;2-(6-chloro-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid

bis(tert-butyl 2-(6-chloro-1-sulfanylidene-3,4-dihydropyrano[3,4-b]indol-9-yl)acetate);bis(6-chloro-4,9-dihydro-3H-pyrano[3,4-b]indole-1-thione);6-chloro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-one;2-(6-chloro-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid (PubChem CID 158457779) has the molecular formula C80H70Cl6N6O13S5 and a molecular weight of 1696.52 g/mol. Its IUPAC name is bis(tert-butyl 2-(6-chloro-1-sulfanylidene-3,4-dihydropyrano[3,4-b]indol-9-yl)acetate);bis(6-chloro-4,9-dihydro-3H-pyrano[3,4-b]indole-1-thione);6-chloro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-one;2-(6-chloro-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid.

Molecular Properties

Compound Namebis(tert-butyl 2-(6-chloro-1-sulfanylidene-3,4-dihydropyrano[3,4-b]indol-9-yl)acetate);bis(6-chloro-4,9-dihydro-3H-pyrano[3,4-b]indole-1-thione);6-chloro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-one;2-(6-chloro-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid
PubChem CID158457779
Molecular FormulaC80H70Cl6N6O13S5
Molecular Weight1696.52 g/mol
Exact Mass1692.17
IUPAC Namebis(tert-butyl 2-(6-chloro-1-sulfanylidene-3,4-dihydropyrano[3,4-b]indol-9-yl)acetate);bis(6-chloro-4,9-dihydro-3H-pyrano[3,4-b]indole-1-thione);6-chloro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-one;2-(6-chloro-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid
SMILESCC(C)(C)OC(=O)Cn1c2c(c3cc(Cl)ccc31)CCOC2=S.CC(C)(C)OC(=O)Cn1c2c(c3cc(Cl)ccc31)CCOC2=S.O=C(O)Cn1c2c(c3cc(Cl)ccc31)CCSC2=O.O=C1OCCc2c1[nH]c1ccc(Cl)cc21.S=C1OCCc2c1[nH]c1ccc(Cl)cc21.S=C1OCCc2c1[nH]c1ccc(Cl)cc21
InChIInChI=1S/2C17H18ClNO3S.C13H10ClNO3S.C11H8ClNO2.2C11H8ClNOS/c2*1-17(2,3)22-14(20)9-19-13-5-4-10(18)8-12(13)11-6-7-21-16(23)15(11)19;14-7-1-2-10-9(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;2*12-6-1-2-9-8(5-6)7-3-4-14-11(15)10(7)13-9/h2*4-5,8H,6-7,9H2,1-3H3;1-2,5H,3-4,6H2,(H,16,17);3*1-2,5,13H,3-4H2
InChIKeyHEUBNZULYLQWME-UHFFFAOYSA-N
XLogP19.25
TPSA232.35 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds6
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001696.52
LogP ≤ 519.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze bis(tert-butyl 2-(6-chloro-1-sulfanylidene-3,4-dihydropyrano[3,4-b]indol-9-yl)acetate);bis(6-chloro-4,9-dihydro-3H-pyrano[3,4-b]indole-1-thione);6-chloro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-one;2-(6-chloro-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(tert-butyl 2-(6-chloro-1-sulfanylidene-3,4-dihydropyrano[3,4-b]indol-9-yl)acetate);bis(6-chloro-4,9-dihydro-3H-pyrano[3,4-b]indole-1-thione);6-chloro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-one;2-(6-chloro-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid?
The IUPAC name of bis(tert-butyl 2-(6-chloro-1-sulfanylidene-3,4-dihydropyrano[3,4-b]indol-9-yl)acetate);bis(6-chloro-4,9-dihydro-3H-pyrano[3,4-b]indole-1-thione);6-chloro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-one;2-(6-chloro-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid (CID 158457779) is bis(tert-butyl 2-(6-chloro-1-sulfanylidene-3,4-dihydropyrano[3,4-b]indol-9-yl)acetate);bis(6-chloro-4,9-dihydro-3H-pyrano[3,4-b]indole-1-thione);6-chloro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-one;2-(6-chloro-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid.
What is the SMILES notation for bis(tert-butyl 2-(6-chloro-1-sulfanylidene-3,4-dihydropyrano[3,4-b]indol-9-yl)acetate);bis(6-chloro-4,9-dihydro-3H-pyrano[3,4-b]indole-1-thione);6-chloro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-one;2-(6-chloro-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid?
The canonical SMILES for bis(tert-butyl 2-(6-chloro-1-sulfanylidene-3,4-dihydropyrano[3,4-b]indol-9-yl)acetate);bis(6-chloro-4,9-dihydro-3H-pyrano[3,4-b]indole-1-thione);6-chloro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-one;2-(6-chloro-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid is CC(C)(C)OC(=O)Cn1c2c(c3cc(Cl)ccc31)CCOC2=S.CC(C)(C)OC(=O)Cn1c2c(c3cc(Cl)ccc31)CCOC2=S.O=C(O)Cn1c2c(c3cc(Cl)ccc31)CCSC2=O.O=C1OCCc2c1[nH]c1ccc(Cl)cc21.S=C1OCCc2c1[nH]c1ccc(Cl)cc21.S=C1OCCc2c1[nH]c1ccc(Cl)cc21.
What is the InChIKey of bis(tert-butyl 2-(6-chloro-1-sulfanylidene-3,4-dihydropyrano[3,4-b]indol-9-yl)acetate);bis(6-chloro-4,9-dihydro-3H-pyrano[3,4-b]indole-1-thione);6-chloro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-one;2-(6-chloro-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid?
The InChIKey is HEUBNZULYLQWME-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H18ClNO3S.C13H10ClNO3S.C11H8ClNO2.2C11H8ClNOS/c2*1-17(2,3)22-14(20)9-19-13-5-4-10(18)8-12(13)11-6-7-21-16(23)15(11)19;14-7-1-2-10-9(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;2*12-6-1-2-9-8(5-6)7-3-4-14-11(15)10(7)13-9/h2*4-5,8H,6-7,9H2,1-3H3;1-2,5H,3-4,6H2,(H,16,17);3*1-2,5,13H,3-4H2.
What are the key properties of bis(tert-butyl 2-(6-chloro-1-sulfanylidene-3,4-dihydropyrano[3,4-b]indol-9-yl)acetate);bis(6-chloro-4,9-dihydro-3H-pyrano[3,4-b]indole-1-thione);6-chloro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-one;2-(6-chloro-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid?
bis(tert-butyl 2-(6-chloro-1-sulfanylidene-3,4-dihydropyrano[3,4-b]indol-9-yl)acetate);bis(6-chloro-4,9-dihydro-3H-pyrano[3,4-b]indole-1-thione);6-chloro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-one;2-(6-chloro-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid has a molecular weight of 1696.52 g/mol, XLogP of 19.25, 6 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for bis(tert-butyl 2-(6-chloro-1-sulfanylidene-3,4-dihydropyrano[3,4-b]indol-9-yl)acetate);bis(6-chloro-4,9-dihydro-3H-pyrano[3,4-b]indole-1-thione);6-chloro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-one;2-(6-chloro-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid is sourced from PubChem (CID 158457779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).