7-[bis(1H-indol-3-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one

C27H19N3O3 — CID 154709539

IUPAC7-[bis(1H-indol-3-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
SMILESO=c1[nH]c2cc3c(cc2cc1C(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12)OCO3
InChIInChI=1S/C27H19N3O3/c31-27-18(9-15-10-24-25(33-14-32-24)11-23(15)30-27)26(19-12-28-21-7-3-1-5-16(19)21)20-13-29-22-8-4-2-6-17(20)22/h1-13,26,28-29H,14H2,(H,30,31)
InChIKeyMJTBSINRDQSHSV-UHFFFAOYSA-N
MW433.47 g/mol
LogP5.40
Rot. Bonds3

About 7-[bis(1H-indol-3-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one

7-[bis(1H-indol-3-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (PubChem CID 154709539) has the molecular formula C27H19N3O3 and a molecular weight of 433.47 g/mol. Its IUPAC name is 7-[bis(1H-indol-3-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.

Molecular Properties

Compound Name7-[bis(1H-indol-3-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
PubChem CID154709539
Molecular FormulaC27H19N3O3
Molecular Weight433.47 g/mol
Exact Mass433.14
IUPAC Name7-[bis(1H-indol-3-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
SMILESO=c1[nH]c2cc3c(cc2cc1C(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12)OCO3
InChIInChI=1S/C27H19N3O3/c31-27-18(9-15-10-24-25(33-14-32-24)11-23(15)30-27)26(19-12-28-21-7-3-1-5-16(19)21)20-13-29-22-8-4-2-6-17(20)22/h1-13,26,28-29H,14H2,(H,30,31)
InChIKeyMJTBSINRDQSHSV-UHFFFAOYSA-N
XLogP5.40
TPSA82.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.47
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1,3-benzodioxol-5-yl(1H-indol-3-yl)methyl]-N-methylaniline
CID 134960682
[(2R)-2-(1,3-benzodioxol-5-yl)-2-(1H-indol-3-yl)ethyl]azanium
CID 8022812
methyl (3R)-3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)propanoate
CID 99994063
2-[bis(1H-indol-3-yl)methyl]benzaldehyde
CID 100950087
6-oxo-5H-[1,3]dioxolo[4,5-g]quinoline-7-carbaldehyde
CID 3145231
7-[(S)-(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 1373784
2-(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)acetic acid
CID 82048474
7-[(R)-[benzyl(ethyl)amino]-(1-benzyltetrazol-5-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 1160897
7-[[benzyl(ethyl)amino]-(1-benzyltetrazol-5-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3183591
6-phenyl-5H-[1,3]dioxolo[4,5-f]indole
CID 4067102
7-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 40587326
7-[(S)-morpholin-4-yl-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 1454869

Frequently Asked Questions

What is the IUPAC name of 7-[bis(1H-indol-3-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
The IUPAC name of 7-[bis(1H-indol-3-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (CID 154709539) is 7-[bis(1H-indol-3-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.
What is the SMILES notation for 7-[bis(1H-indol-3-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
The canonical SMILES for 7-[bis(1H-indol-3-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is O=c1[nH]c2cc3c(cc2cc1C(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12)OCO3.
What is the InChIKey of 7-[bis(1H-indol-3-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
The InChIKey is MJTBSINRDQSHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N3O3/c31-27-18(9-15-10-24-25(33-14-32-24)11-23(15)30-27)26(19-12-28-21-7-3-1-5-16(19)21)20-13-29-22-8-4-2-6-17(20)22/h1-13,26,28-29H,14H2,(H,30,31).
What are the key properties of 7-[bis(1H-indol-3-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
7-[bis(1H-indol-3-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one has a molecular weight of 433.47 g/mol, XLogP of 5.40, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[bis(1H-indol-3-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is sourced from PubChem (CID 154709539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).