1-ethyl-2-methylbenzene;(3S)-3-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(hydroxymethyl)-1-methylindol-2-one;methane;(8S)-1'-[(3-methyl-2-pyridinyl)methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one;(8S)-1'-methylspiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one;(3S)-spiro[1H-indole-3,8'-3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine]-2-one

C87H81N5O17 — CID 158849136

IUPAC1-ethyl-2-methylbenzene;(3S)-3-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(hydroxymethyl)-1-methylindol-2-one;methane;(8S)-1'-[(3-methyl-2-pyridinyl)methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one;(8S)-1'-methylspiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one;(3S)-spiro[1H-indole-3,8'-3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine]-2-one
SMILESC.CCc1ccccc1C.CN1C(=O)[C@@]2(COc3cc4c(cc32)OCCO4)c2ccccc21.CN1C(=O)[C@](CO)(c2cc3c(cc2O)OCCO3)c2ccccc21.Cc1cccnc1CN1C(=O)[C@@]2(COc3cc4c(cc32)OCCO4)c2ccccc21.O=C1Nc2ccccc2[C@]12COc1cc3c(cc12)OCCO3
InChIInChI=1S/C24H20N2O4.C18H17NO5.C18H15NO4.C17H13NO4.C9H12.CH4/c1-15-5-4-8-25-18(15)13-26-19-7-3-2-6-16(19)24(23(26)27)14-30-20-12-22-21(11-17(20)24)28-9-10-29-22;1-19-13-5-3-2-4-11(13)18(10-20,17(19)22)12-8-15-16(9-14(12)21)24-7-6-23-15;1-19-13-5-3-2-4-11(13)18(17(19)20)10-23-14-9-16-15(8-12(14)18)21-6-7-22-16;19-16-17(10-3-1-2-4-12(10)18-16)9-22-13-8-15-14(7-11(13)17)20-5-6-21-15;1-3-9-7-5-4-6-8(9)2;/h2-8,11-12H,9-10,13-14H2,1H3;2-5,8-9,20-21H,6-7,10H2,1H3;2-5,8-9H,6-7,10H2,1H3;1-4,7-8H,5-6,9H2,(H,18,19);4-7H,3H2,1-2H3;1H4/t24-;2*18-;17-;;/m0000../s1
InChIKeyIZFJOTMLWZAKPJ-DAQHYNKDSA-N
MW1468.62 g/mol
LogP12.20
Rot. Bonds5

About 1-ethyl-2-methylbenzene;(3S)-3-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(hydroxymethyl)-1-methylindol-2-one;methane;(8S)-1'-[(3-methyl-2-pyridinyl)methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one;(8S)-1'-methylspiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one;(3S)-spiro[1H-indole-3,8'-3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine]-2-one

1-ethyl-2-methylbenzene;(3S)-3-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(hydroxymethyl)-1-methylindol-2-one;methane;(8S)-1'-[(3-methyl-2-pyridinyl)methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one;(8S)-1'-methylspiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one;(3S)-spiro[1H-indole-3,8'-3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine]-2-one (PubChem CID 158849136) has the molecular formula C87H81N5O17 and a molecular weight of 1468.62 g/mol. Its IUPAC name is 1-ethyl-2-methylbenzene;(3S)-3-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(hydroxymethyl)-1-methylindol-2-one;methane;(8S)-1'-[(3-methyl-2-pyridinyl)methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one;(8S)-1'-methylspiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one;(3S)-spiro[1H-indole-3,8'-3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine]-2-one.

Molecular Properties

Compound Name1-ethyl-2-methylbenzene;(3S)-3-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(hydroxymethyl)-1-methylindol-2-one;methane;(8S)-1'-[(3-methyl-2-pyridinyl)methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one;(8S)-1'-methylspiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one;(3S)-spiro[1H-indole-3,8'-3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine]-2-one
PubChem CID158849136
Molecular FormulaC87H81N5O17
Molecular Weight1468.62 g/mol
Exact Mass1467.56
IUPAC Name1-ethyl-2-methylbenzene;(3S)-3-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(hydroxymethyl)-1-methylindol-2-one;methane;(8S)-1'-[(3-methyl-2-pyridinyl)methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one;(8S)-1'-methylspiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one;(3S)-spiro[1H-indole-3,8'-3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine]-2-one
SMILESC.CCc1ccccc1C.CN1C(=O)[C@@]2(COc3cc4c(cc32)OCCO4)c2ccccc21.CN1C(=O)[C@](CO)(c2cc3c(cc2O)OCCO3)c2ccccc21.Cc1cccnc1CN1C(=O)[C@@]2(COc3cc4c(cc32)OCCO4)c2ccccc21.O=C1Nc2ccccc2[C@]12COc1cc3c(cc12)OCCO3
InChIInChI=1S/C24H20N2O4.C18H17NO5.C18H15NO4.C17H13NO4.C9H12.CH4/c1-15-5-4-8-25-18(15)13-26-19-7-3-2-6-16(19)24(23(26)27)14-30-20-12-22-21(11-17(20)24)28-9-10-29-22;1-19-13-5-3-2-4-11(13)18(10-20,17(19)22)12-8-15-16(9-14(12)21)24-7-6-23-15;1-19-13-5-3-2-4-11(13)18(17(19)20)10-23-14-9-16-15(8-12(14)18)21-6-7-22-16;19-16-17(10-3-1-2-4-12(10)18-16)9-22-13-8-15-14(7-11(13)17)20-5-6-21-15;1-3-9-7-5-4-6-8(9)2;/h2-8,11-12H,9-10,13-14H2,1H3;2-5,8-9,20-21H,6-7,10H2,1H3;2-5,8-9H,6-7,10H2,1H3;1-4,7-8H,5-6,9H2,(H,18,19);4-7H,3H2,1-2H3;1H4/t24-;2*18-;17-;;/m0000../s1
InChIKeyIZFJOTMLWZAKPJ-DAQHYNKDSA-N
XLogP12.20
TPSA244.91 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds5
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001468.62
LogP ≤ 512.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Analyze 1-ethyl-2-methylbenzene;(3S)-3-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(hydroxymethyl)-1-methylindol-2-one;methane;(8S)-1'-[(3-methyl-2-pyridinyl)methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one;(8S)-1'-methylspiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one;(3S)-spiro[1H-indole-3,8'-3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine]-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(8S)-1'-[(3-methyl-2-pyridinyl)methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one
CID 58224165
(8S)-1'-(pyrimidin-2-ylmethyl)spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one
CID 59352095
1,4-dioxane;(8R)-1'-methylspiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one
CID 143977132
1'-[(6-methyl-3-pyridinyl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one;hydrochloride
CID 66642329
1'-[(2-fluoro-6-methylphenyl)methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one
CID 71036140
tert-butyl-[5-[(2'-oxospiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-1'-yl)methyl]-2-pyridinyl]carbamic acid
CID 67358217
N-(2,6-dimethylphenyl)-2-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]benzamide
CID 66642075
1'-(naphthalen-1-ylmethyl)spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
CID 66642072
N-ethyl-2-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]benzamide
CID 66641924
1'-[(3,5-dimethoxyphenyl)methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one
CID 59352709
1'-[(6-oxo-1H-pyridin-3-yl)methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one
CID 59352459
1'-[[5-(4-chlorophenyl)-2-methylfuran-3-yl]methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one
CID 129060764

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-methylbenzene;(3S)-3-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(hydroxymethyl)-1-methylindol-2-one;methane;(8S)-1'-[(3-methyl-2-pyridinyl)methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one;(8S)-1'-methylspiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one;(3S)-spiro[1H-indole-3,8'-3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine]-2-one?
The IUPAC name of 1-ethyl-2-methylbenzene;(3S)-3-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(hydroxymethyl)-1-methylindol-2-one;methane;(8S)-1'-[(3-methyl-2-pyridinyl)methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one;(8S)-1'-methylspiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one;(3S)-spiro[1H-indole-3,8'-3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine]-2-one (CID 158849136) is 1-ethyl-2-methylbenzene;(3S)-3-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(hydroxymethyl)-1-methylindol-2-one;methane;(8S)-1'-[(3-methyl-2-pyridinyl)methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one;(8S)-1'-methylspiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one;(3S)-spiro[1H-indole-3,8'-3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine]-2-one.
What is the SMILES notation for 1-ethyl-2-methylbenzene;(3S)-3-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(hydroxymethyl)-1-methylindol-2-one;methane;(8S)-1'-[(3-methyl-2-pyridinyl)methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one;(8S)-1'-methylspiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one;(3S)-spiro[1H-indole-3,8'-3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine]-2-one?
The canonical SMILES for 1-ethyl-2-methylbenzene;(3S)-3-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(hydroxymethyl)-1-methylindol-2-one;methane;(8S)-1'-[(3-methyl-2-pyridinyl)methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one;(8S)-1'-methylspiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one;(3S)-spiro[1H-indole-3,8'-3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine]-2-one is C.CCc1ccccc1C.CN1C(=O)[C@@]2(COc3cc4c(cc32)OCCO4)c2ccccc21.CN1C(=O)[C@](CO)(c2cc3c(cc2O)OCCO3)c2ccccc21.Cc1cccnc1CN1C(=O)[C@@]2(COc3cc4c(cc32)OCCO4)c2ccccc21.O=C1Nc2ccccc2[C@]12COc1cc3c(cc12)OCCO3.
What is the InChIKey of 1-ethyl-2-methylbenzene;(3S)-3-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(hydroxymethyl)-1-methylindol-2-one;methane;(8S)-1'-[(3-methyl-2-pyridinyl)methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one;(8S)-1'-methylspiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one;(3S)-spiro[1H-indole-3,8'-3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine]-2-one?
The InChIKey is IZFJOTMLWZAKPJ-DAQHYNKDSA-N. The full InChI is InChI=1S/C24H20N2O4.C18H17NO5.C18H15NO4.C17H13NO4.C9H12.CH4/c1-15-5-4-8-25-18(15)13-26-19-7-3-2-6-16(19)24(23(26)27)14-30-20-12-22-21(11-17(20)24)28-9-10-29-22;1-19-13-5-3-2-4-11(13)18(10-20,17(19)22)12-8-15-16(9-14(12)21)24-7-6-23-15;1-19-13-5-3-2-4-11(13)18(17(19)20)10-23-14-9-16-15(8-12(14)18)21-6-7-22-16;19-16-17(10-3-1-2-4-12(10)18-16)9-22-13-8-15-14(7-11(13)17)20-5-6-21-15;1-3-9-7-5-4-6-8(9)2;/h2-8,11-12H,9-10,13-14H2,1H3;2-5,8-9,20-21H,6-7,10H2,1H3;2-5,8-9H,6-7,10H2,1H3;1-4,7-8H,5-6,9H2,(H,18,19);4-7H,3H2,1-2H3;1H4/t24-;2*18-;17-;;/m0000../s1.
What are the key properties of 1-ethyl-2-methylbenzene;(3S)-3-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(hydroxymethyl)-1-methylindol-2-one;methane;(8S)-1'-[(3-methyl-2-pyridinyl)methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one;(8S)-1'-methylspiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one;(3S)-spiro[1H-indole-3,8'-3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine]-2-one?
1-ethyl-2-methylbenzene;(3S)-3-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(hydroxymethyl)-1-methylindol-2-one;methane;(8S)-1'-[(3-methyl-2-pyridinyl)methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one;(8S)-1'-methylspiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one;(3S)-spiro[1H-indole-3,8'-3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine]-2-one has a molecular weight of 1468.62 g/mol, XLogP of 12.20, 5 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-methylbenzene;(3S)-3-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(hydroxymethyl)-1-methylindol-2-one;methane;(8S)-1'-[(3-methyl-2-pyridinyl)methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one;(8S)-1'-methylspiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one;(3S)-spiro[1H-indole-3,8'-3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine]-2-one is sourced from PubChem (CID 158849136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).