3-[9-(1H-indol-5-yl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethoxy-1,3-dihydro-2-benzofuran-1-ol

C30H30N2O7 — CID 91592034

IUPAC3-[9-(1H-indol-5-yl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethoxy-1,3-dihydro-2-benzofuran-1-ol
SMILESCOc1ccc2c(c1OC)C(O)OC2C1c2c(c(-c3ccc4[nH]ccc4c3)c3c(c2OC)OCO3)CCN1C
InChIInChI=1S/C30H30N2O7/c1-32-12-10-17-21(16-5-7-19-15(13-16)9-11-31-19)28-29(38-14-37-28)27(36-4)22(17)24(32)25-18-6-8-20(34-2)26(35-3)23(18)30(33)39-25/h5-9,11,13,24-25,30-31,33H,10,12,14H2,1-4H3
InChIKeyYTDHIHKQODXLHY-UHFFFAOYSA-N
MW530.58 g/mol
LogP4.88
Rot. Bonds5

About 3-[9-(1H-indol-5-yl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethoxy-1,3-dihydro-2-benzofuran-1-ol

3-[9-(1H-indol-5-yl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethoxy-1,3-dihydro-2-benzofuran-1-ol (PubChem CID 91592034) has the molecular formula C30H30N2O7 and a molecular weight of 530.58 g/mol. Its IUPAC name is 3-[9-(1H-indol-5-yl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethoxy-1,3-dihydro-2-benzofuran-1-ol.

Molecular Properties

Compound Name3-[9-(1H-indol-5-yl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethoxy-1,3-dihydro-2-benzofuran-1-ol
PubChem CID91592034
Molecular FormulaC30H30N2O7
Molecular Weight530.58 g/mol
Exact Mass530.21
IUPAC Name3-[9-(1H-indol-5-yl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethoxy-1,3-dihydro-2-benzofuran-1-ol
SMILESCOc1ccc2c(c1OC)C(O)OC2C1c2c(c(-c3ccc4[nH]ccc4c3)c3c(c2OC)OCO3)CCN1C
InChIInChI=1S/C30H30N2O7/c1-32-12-10-17-21(16-5-7-19-15(13-16)9-11-31-19)28-29(38-14-37-28)27(36-4)22(17)24(32)25-18-6-8-20(34-2)26(35-3)23(18)30(33)39-25/h5-9,11,13,24-25,30-31,33H,10,12,14H2,1-4H3
InChIKeyYTDHIHKQODXLHY-UHFFFAOYSA-N
XLogP4.88
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.58
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[9-(1H-indol-5-yl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethoxy-1,3-dihydro-2-benzofuran-1-ol with MolForge

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Related Compounds

(S)-1-[(3S,4R)-3-(Benzo[1,3]dioxol-5-yloxymethyl)-4-(4-fluoro-phenyl)-piperidin-1-yl]-3-(1H-indol-4-yloxy)-propan-2-ol
CID 15389644
(2S,3R,4S,5S,6R)-2-(3-(2-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)ethyl)-1H-indol-4-yloxy)-6-(hydroxymethyl)-tetrahydro-2H-pyran-3,4,5-triol
CID 11385553
(2S,3R,4S,5S,6R)-2-(3-(2-(2,3-dihydrobenzofuran-5-yl)ethyl)-1H-indol-4-yloxy)-6-(hydroxymethyl)-tetrahydro-2H-pyran-3,4,5-triol
CID 11751069
(R)-1-[(3S,4R)-3-(Benzo[1,3]dioxol-5-yloxymethyl)-4-(4-fluoro-phenyl)-piperidin-1-yl]-3-(1H-indol-4-yloxy)-propan-2-ol
CID 44343055
7-(1H-indol-5-yl)-1-(3,4,5-trimethoxyphenyl)isoquinoline
CID 53379480
(3,17,18-Trimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,13,15,17,19-octaen-19-yl)methanol
CID 101285910
2-(1H-indol-3-yl)-5-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,3-oxazole
CID 9798585
2-(1H-indol-5-yl)-5-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,3-oxazole
CID 9950383
1-{6-[(3R,4S)-3-(Benzo[1,3]dioxol-5-yloxymethyl)-4-(4-fluoro-phenyl)-piperidin-1-yl]-hexylamino}-3-(1H-indol-4-yloxy)-propan-2-ol
CID 44342812
2-(1H-indol-7-yl)-5-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,3-oxazole
CID 44361656
[2-(1H-pyrrol-3-yl)-1H-indol-3-yl]-(3,4,5-trimethoxyphenyl)methanol
CID 53469636
tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-quinolin-4-ylmethyl]pyrrolidin-3-yl]carbamate
CID 164620098

Frequently Asked Questions

What is the IUPAC name of 3-[9-(1H-indol-5-yl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethoxy-1,3-dihydro-2-benzofuran-1-ol?
The IUPAC name of 3-[9-(1H-indol-5-yl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethoxy-1,3-dihydro-2-benzofuran-1-ol (CID 91592034) is 3-[9-(1H-indol-5-yl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethoxy-1,3-dihydro-2-benzofuran-1-ol.
What is the SMILES notation for 3-[9-(1H-indol-5-yl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethoxy-1,3-dihydro-2-benzofuran-1-ol?
The canonical SMILES for 3-[9-(1H-indol-5-yl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethoxy-1,3-dihydro-2-benzofuran-1-ol is COc1ccc2c(c1OC)C(O)OC2C1c2c(c(-c3ccc4[nH]ccc4c3)c3c(c2OC)OCO3)CCN1C.
What is the InChIKey of 3-[9-(1H-indol-5-yl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethoxy-1,3-dihydro-2-benzofuran-1-ol?
The InChIKey is YTDHIHKQODXLHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O7/c1-32-12-10-17-21(16-5-7-19-15(13-16)9-11-31-19)28-29(38-14-37-28)27(36-4)22(17)24(32)25-18-6-8-20(34-2)26(35-3)23(18)30(33)39-25/h5-9,11,13,24-25,30-31,33H,10,12,14H2,1-4H3.
What are the key properties of 3-[9-(1H-indol-5-yl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethoxy-1,3-dihydro-2-benzofuran-1-ol?
3-[9-(1H-indol-5-yl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethoxy-1,3-dihydro-2-benzofuran-1-ol has a molecular weight of 530.58 g/mol, XLogP of 4.88, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-(1H-indol-5-yl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethoxy-1,3-dihydro-2-benzofuran-1-ol is sourced from PubChem (CID 91592034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).