(5-methyl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)-(1-methylindol-3-yl)methanone

C29H30N2O3 — CID 110068415

IUPAC(5-methyl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)-(1-methylindol-3-yl)methanone
SMILESCc1ccc2c(c1)Cc1cccc(c1)CN(C(=O)c1cn(C)c3ccccc13)CCOCCO2
InChIInChI=1S/C29H30N2O3/c1-21-10-11-28-24(16-21)18-22-6-5-7-23(17-22)19-31(12-13-33-14-15-34-28)29(32)26-20-30(2)27-9-4-3-8-25(26)27/h3-11,16-17,20H,12-15,18-19H2,1-2H3
InChIKeyQPCYZFKLGMEQQB-UHFFFAOYSA-N
MW454.57 g/mol
LogP5.13
Rot. Bonds1

About (5-methyl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)-(1-methylindol-3-yl)methanone

(5-methyl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)-(1-methylindol-3-yl)methanone (PubChem CID 110068415) has the molecular formula C29H30N2O3 and a molecular weight of 454.57 g/mol. Its IUPAC name is (5-methyl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)-(1-methylindol-3-yl)methanone.

Molecular Properties

Compound Name(5-methyl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)-(1-methylindol-3-yl)methanone
PubChem CID110068415
Molecular FormulaC29H30N2O3
Molecular Weight454.57 g/mol
Exact Mass454.23
IUPAC Name(5-methyl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)-(1-methylindol-3-yl)methanone
SMILESCc1ccc2c(c1)Cc1cccc(c1)CN(C(=O)c1cn(C)c3ccccc13)CCOCCO2
InChIInChI=1S/C29H30N2O3/c1-21-10-11-28-24(16-21)18-22-6-5-7-23(17-22)19-31(12-13-33-14-15-34-28)29(32)26-20-30(2)27-9-4-3-8-25(26)27/h3-11,16-17,20H,12-15,18-19H2,1-2H3
InChIKeyQPCYZFKLGMEQQB-UHFFFAOYSA-N
XLogP5.13
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5-methyl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)-(1-methylindol-3-yl)methanone with MolForge

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Related Compounds

2-(dimethylamino)-1-(5-methyl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)ethanone
CID 110068361
3-(4-chlorophenyl)-1-(5-methyl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)propan-1-one
CID 110068404
2-(4-methoxyphenyl)-1-(5-methyl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)ethanone
CID 110068390
9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3,5,7,17,19-hexaen-15-yl-[1-(2-methoxyethyl)indol-2-yl]methanone
CID 110064957
9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3,5,7,17,19-hexaen-15-yl-[5-[(4-methylpyrazol-1-yl)methyl]furan-2-yl]methanone
CID 110064968
1-(5-ethyl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)-2-(3-methylphenyl)ethanone
CID 110069146
1-[5-[(5-methyl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)methyl]-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl]-4-pyrazol-1-ylbutan-1-one
CID 155994359
[5-(3,5-dimethyl-1,2-oxazol-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl]-(6-methyl-1-benzofuran-2-yl)methanone
CID 133071986
2-(dimethylamino)-1-(5-fluoro-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)ethanone
CID 133078387
(1-methylindol-3-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 27041838
(3-methoxyphenyl)-(5-propan-2-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)methanone
CID 110074967
(3-cyclopropyl-1-ethylpyrazol-4-yl)-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl]methanone
CID 133067388

Frequently Asked Questions

What is the IUPAC name of (5-methyl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)-(1-methylindol-3-yl)methanone?
The IUPAC name of (5-methyl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)-(1-methylindol-3-yl)methanone (CID 110068415) is (5-methyl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)-(1-methylindol-3-yl)methanone.
What is the SMILES notation for (5-methyl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)-(1-methylindol-3-yl)methanone?
The canonical SMILES for (5-methyl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)-(1-methylindol-3-yl)methanone is Cc1ccc2c(c1)Cc1cccc(c1)CN(C(=O)c1cn(C)c3ccccc13)CCOCCO2.
What is the InChIKey of (5-methyl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)-(1-methylindol-3-yl)methanone?
The InChIKey is QPCYZFKLGMEQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O3/c1-21-10-11-28-24(16-21)18-22-6-5-7-23(17-22)19-31(12-13-33-14-15-34-28)29(32)26-20-30(2)27-9-4-3-8-25(26)27/h3-11,16-17,20H,12-15,18-19H2,1-2H3.
What are the key properties of (5-methyl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)-(1-methylindol-3-yl)methanone?
(5-methyl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)-(1-methylindol-3-yl)methanone has a molecular weight of 454.57 g/mol, XLogP of 5.13, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)-(1-methylindol-3-yl)methanone is sourced from PubChem (CID 110068415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).