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

C103H90Cl8N8O17S5 — CID 161238340

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);bis(6-chloro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-one);3-[(4-chlorophenyl)methylimino]oxan-2-one;2-(6-chloro-1-sulfanylidene-3,4-dihydropyrano[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)CCOC2=S.O=C1OCCC/C1=N\Cc1ccc(Cl)cc1.O=C1OCCc2c1[nH]c1ccc(Cl)cc21.O=C1OCCc2c1[nH]c1ccc(Cl)cc21.S=C1OCCc2c1[nH]c1ccc(Cl)cc21.S=C1OCCc2c1[nH]c1ccc(Cl)cc21
InChIInChI=1S/2C17H18ClNO3S.C13H10ClNO3S.C12H12ClNO2.2C11H8ClNO2.2C11H8ClNOS/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)8-3-4-18-13(19)12(8)15(10)6-11(16)17;13-10-5-3-9(4-6-10)8-14-11-2-1-7-16-12(11)15;2*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);3-6H,1-2,7-8H2;4*1-2,5,13H,3-4H2/b;;;14-11+;;;;
InChIKeyUZQYSLXCVIMDEF-RRNQOIFXSA-N
MW2155.85 g/mol
LogP24.22
Rot. Bonds8

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);bis(6-chloro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-one);3-[(4-chlorophenyl)methylimino]oxan-2-one;2-(6-chloro-1-sulfanylidene-3,4-dihydropyrano[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);bis(6-chloro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-one);3-[(4-chlorophenyl)methylimino]oxan-2-one;2-(6-chloro-1-sulfanylidene-3,4-dihydropyrano[3,4-b]indol-9-yl)acetic acid (PubChem CID 161238340) has the molecular formula C103H90Cl8N8O17S5 and a molecular weight of 2155.85 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);bis(6-chloro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-one);3-[(4-chlorophenyl)methylimino]oxan-2-one;2-(6-chloro-1-sulfanylidene-3,4-dihydropyrano[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);bis(6-chloro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-one);3-[(4-chlorophenyl)methylimino]oxan-2-one;2-(6-chloro-1-sulfanylidene-3,4-dihydropyrano[3,4-b]indol-9-yl)acetic acid
PubChem CID161238340
Molecular FormulaC103H90Cl8N8O17S5
Molecular Weight2155.85 g/mol
Exact Mass2150.25
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);bis(6-chloro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-one);3-[(4-chlorophenyl)methylimino]oxan-2-one;2-(6-chloro-1-sulfanylidene-3,4-dihydropyrano[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)CCOC2=S.O=C1OCCC/C1=N\Cc1ccc(Cl)cc1.O=C1OCCc2c1[nH]c1ccc(Cl)cc21.O=C1OCCc2c1[nH]c1ccc(Cl)cc21.S=C1OCCc2c1[nH]c1ccc(Cl)cc21.S=C1OCCc2c1[nH]c1ccc(Cl)cc21
InChIInChI=1S/2C17H18ClNO3S.C13H10ClNO3S.C12H12ClNO2.2C11H8ClNO2.2C11H8ClNOS/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)8-3-4-18-13(19)12(8)15(10)6-11(16)17;13-10-5-3-9(4-6-10)8-14-11-2-1-7-16-12(11)15;2*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);3-6H,1-2,7-8H2;4*1-2,5,13H,3-4H2/b;;;14-11+;;;;
InChIKeyUZQYSLXCVIMDEF-RRNQOIFXSA-N
XLogP24.22
TPSA305.26 Ų
H-Bond Donors5
H-Bond Acceptors25
Rotatable Bonds8
Heavy Atoms141
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002155.85
LogP ≤ 524.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', '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);bis(6-chloro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-one);3-[(4-chlorophenyl)methylimino]oxan-2-one;2-(6-chloro-1-sulfanylidene-3,4-dihydropyrano[3,4-b]indol-9-yl)acetic acid with MolForge

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Related Compounds

bis(3-(5-chloro-2,6-dimethyl-1H-indol-3-yl)propanoic acid);3-[5-chloro-2-ethoxycarbonyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid;5-chloro-3-(3-ethoxy-3-oxopropyl)-6-methyl-1H-indole-2-carboxylic acid;ethyl 3-(1-benzyl-5-chloro-2-methylindol-3-yl)propanoate;ethyl 6-chloro-3-(3-ethoxy-3-oxopropyl)-5-methyl-1H-indole-2-carboxylate
CID 158936047
1-benzyl-5-chloro-3-(3-ethoxy-3-oxopropyl)indole-2-carboxylic acid;3-(1-benzyl-5-chloro-2-methylindol-3-yl)propanoic acid;3-(2,5-dimethyl-1H-indol-3-yl)propanoic acid;ethyl 5-chloro-3-(3-ethoxy-3-oxopropyl)-1H-indole-2-carboxylate;ethyl 3-[5-chloro-2-methyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoate;ethyl 3-(3-ethoxy-3-oxopropyl)-5-methyl-1H-indole-2-carboxylate
CID 160930330
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
bis(2-benzyl-6-fluoro-4,9-dihydro-3H-pyrido[3,4-b]indole-1-thione);bis(2-benzyl-6-fluoro-4,9-dihydro-3H-pyrido[3,4-b]indol-1-one);bis(tert-butyl 2-(2-benzyl-6-fluoro-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetate);bis(6-fluoro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-one);3-[(4-fluorophenyl)methylimino]oxan-2-one
CID 158637935
3-(2-aminoethyl)-5-chloro-1H-indole-2-carboxylic acid;3-(2-aminoethyl)-5-chloro-N-[2-(4-piperidin-1-ylphenyl)ethyl]-1H-indole-2-carboxamide;1-[3-(2-azidoethyl)-5-chloro-1H-indol-2-yl]-4-(4-piperidin-1-ylphenyl)butan-1-one;tert-butyl N-[2-[5-chloro-2-[4-(4-piperidin-1-ylphenyl)butanoyl]-1H-indol-3-yl]ethyl]carbamate;1-[5-chloro-3-(2-isothiocyanatoethyl)-1H-indol-2-yl]-4-(4-piperidin-1-ylphenyl)butan-1-one;5-chloro-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indole-2-carboxylic acid;6-chloro-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;ethyl 5-chloro-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indole-2-carboxylate
CID 158757376
CID 161078040
CID 161078040
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
tris(2-chloro-10-[(2-methyl-4-methylsulfonylphenyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indole-7-carboxylic acid);ethyl 5-chloro-1H-indole-2-carboxylate;methyl 2-chloro-6,7,8,9-tetrahydropyrido[1,2-a]indole-7-carboxylate
CID 163621683
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);bis(6-chloro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-one);(3E)-3-[(4-chlorophenyl)hydrazinylidene]oxan-2-one;2-(6-chloro-1-sulfanylidene-3,4-dihydropyrano[3,4-b]indol-9-yl)acetic acid
CID 172959871

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);bis(6-chloro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-one);3-[(4-chlorophenyl)methylimino]oxan-2-one;2-(6-chloro-1-sulfanylidene-3,4-dihydropyrano[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);bis(6-chloro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-one);3-[(4-chlorophenyl)methylimino]oxan-2-one;2-(6-chloro-1-sulfanylidene-3,4-dihydropyrano[3,4-b]indol-9-yl)acetic acid (CID 161238340) 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);bis(6-chloro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-one);3-[(4-chlorophenyl)methylimino]oxan-2-one;2-(6-chloro-1-sulfanylidene-3,4-dihydropyrano[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);bis(6-chloro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-one);3-[(4-chlorophenyl)methylimino]oxan-2-one;2-(6-chloro-1-sulfanylidene-3,4-dihydropyrano[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);bis(6-chloro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-one);3-[(4-chlorophenyl)methylimino]oxan-2-one;2-(6-chloro-1-sulfanylidene-3,4-dihydropyrano[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)CCOC2=S.O=C1OCCC/C1=N\Cc1ccc(Cl)cc1.O=C1OCCc2c1[nH]c1ccc(Cl)cc21.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);bis(6-chloro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-one);3-[(4-chlorophenyl)methylimino]oxan-2-one;2-(6-chloro-1-sulfanylidene-3,4-dihydropyrano[3,4-b]indol-9-yl)acetic acid?
The InChIKey is UZQYSLXCVIMDEF-RRNQOIFXSA-N. The full InChI is InChI=1S/2C17H18ClNO3S.C13H10ClNO3S.C12H12ClNO2.2C11H8ClNO2.2C11H8ClNOS/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)8-3-4-18-13(19)12(8)15(10)6-11(16)17;13-10-5-3-9(4-6-10)8-14-11-2-1-7-16-12(11)15;2*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);3-6H,1-2,7-8H2;4*1-2,5,13H,3-4H2/b;;;14-11+;;;;.
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);bis(6-chloro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-one);3-[(4-chlorophenyl)methylimino]oxan-2-one;2-(6-chloro-1-sulfanylidene-3,4-dihydropyrano[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);bis(6-chloro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-one);3-[(4-chlorophenyl)methylimino]oxan-2-one;2-(6-chloro-1-sulfanylidene-3,4-dihydropyrano[3,4-b]indol-9-yl)acetic acid has a molecular weight of 2155.85 g/mol, XLogP of 24.22, 8 rotatable bonds, 5 hydrogen bond donors, and 25 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);bis(6-chloro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-one);3-[(4-chlorophenyl)methylimino]oxan-2-one;2-(6-chloro-1-sulfanylidene-3,4-dihydropyrano[3,4-b]indol-9-yl)acetic acid is sourced from PubChem (CID 161238340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).