(1-methylindol-4-yl)-(4-methyl-5-phenyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl)methanone

C26H26N4O — CID 153470676

IUPAC(1-methylindol-4-yl)-(4-methyl-5-phenyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl)methanone
SMILESCn1nc2c(c1-c1ccccc1)CC1CCCC2N1C(=O)c1cccc2c1ccn2C
InChIInChI=1S/C26H26N4O/c1-28-15-14-19-20(11-7-12-22(19)28)26(31)30-18-10-6-13-23(30)24-21(16-18)25(29(2)27-24)17-8-4-3-5-9-17/h3-5,7-9,11-12,14-15,18,23H,6,10,13,16H2,1-2H3
InChIKeyFLDNYTKEKCUQAU-UHFFFAOYSA-N
MW410.52 g/mol
LogP4.87
Rot. Bonds2

About (1-methylindol-4-yl)-(4-methyl-5-phenyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl)methanone

(1-methylindol-4-yl)-(4-methyl-5-phenyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl)methanone (PubChem CID 153470676) has the molecular formula C26H26N4O and a molecular weight of 410.52 g/mol. Its IUPAC name is (1-methylindol-4-yl)-(4-methyl-5-phenyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl)methanone.

Molecular Properties

Compound Name(1-methylindol-4-yl)-(4-methyl-5-phenyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl)methanone
PubChem CID153470676
Molecular FormulaC26H26N4O
Molecular Weight410.52 g/mol
Exact Mass410.21
IUPAC Name(1-methylindol-4-yl)-(4-methyl-5-phenyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl)methanone
SMILESCn1nc2c(c1-c1ccccc1)CC1CCCC2N1C(=O)c1cccc2c1ccn2C
InChIInChI=1S/C26H26N4O/c1-28-15-14-19-20(11-7-12-22(19)28)26(31)30-18-10-6-13-23(30)24-21(16-18)25(29(2)27-24)17-8-4-3-5-9-17/h3-5,7-9,11-12,14-15,18,23H,6,10,13,16H2,1-2H3
InChIKeyFLDNYTKEKCUQAU-UHFFFAOYSA-N
XLogP4.87
TPSA43.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-methylindol-4-yl)-(4-methyl-5-phenyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl)methanone?
The IUPAC name of (1-methylindol-4-yl)-(4-methyl-5-phenyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl)methanone (CID 153470676) is (1-methylindol-4-yl)-(4-methyl-5-phenyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl)methanone.
What is the SMILES notation for (1-methylindol-4-yl)-(4-methyl-5-phenyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl)methanone?
The canonical SMILES for (1-methylindol-4-yl)-(4-methyl-5-phenyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl)methanone is Cn1nc2c(c1-c1ccccc1)CC1CCCC2N1C(=O)c1cccc2c1ccn2C.
What is the InChIKey of (1-methylindol-4-yl)-(4-methyl-5-phenyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl)methanone?
The InChIKey is FLDNYTKEKCUQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O/c1-28-15-14-19-20(11-7-12-22(19)28)26(31)30-18-10-6-13-23(30)24-21(16-18)25(29(2)27-24)17-8-4-3-5-9-17/h3-5,7-9,11-12,14-15,18,23H,6,10,13,16H2,1-2H3.
What are the key properties of (1-methylindol-4-yl)-(4-methyl-5-phenyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl)methanone?
(1-methylindol-4-yl)-(4-methyl-5-phenyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl)methanone has a molecular weight of 410.52 g/mol, XLogP of 4.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylindol-4-yl)-(4-methyl-5-phenyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl)methanone is sourced from PubChem (CID 153470676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).