1-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)indole-4-carboxamide

C25H28N4O — CID 131951396

IUPAC1-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)indole-4-carboxamide
SMILESCn1ccc2c(C(=O)NC3C4CN5CCN(C4)CC3(c3ccccc3)C5)cccc21
InChIInChI=1S/C25H28N4O/c1-27-11-10-20-21(8-5-9-22(20)27)24(30)26-23-18-14-28-12-13-29(15-18)17-25(23,16-28)19-6-3-2-4-7-19/h2-11,18,23H,12-17H2,1H3,(H,26,30)
InChIKeyHKFIASCYGVXGFG-UHFFFAOYSA-N
MW400.53 g/mol
LogP2.48
Rot. Bonds3

About 1-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)indole-4-carboxamide

1-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)indole-4-carboxamide (PubChem CID 131951396) has the molecular formula C25H28N4O and a molecular weight of 400.53 g/mol. Its IUPAC name is 1-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)indole-4-carboxamide.

Molecular Properties

Compound Name1-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)indole-4-carboxamide
PubChem CID131951396
Molecular FormulaC25H28N4O
Molecular Weight400.53 g/mol
Exact Mass400.23
IUPAC Name1-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)indole-4-carboxamide
SMILESCn1ccc2c(C(=O)NC3C4CN5CCN(C4)CC3(c3ccccc3)C5)cccc21
InChIInChI=1S/C25H28N4O/c1-27-11-10-20-21(8-5-9-22(20)27)24(30)26-23-18-14-28-12-13-29(15-18)17-25(23,16-28)19-6-3-2-4-7-19/h2-11,18,23H,12-17H2,1H3,(H,26,30)
InChIKeyHKFIASCYGVXGFG-UHFFFAOYSA-N
XLogP2.48
TPSA40.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)indole-4-carboxamide?
The IUPAC name of 1-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)indole-4-carboxamide (CID 131951396) is 1-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)indole-4-carboxamide.
What is the SMILES notation for 1-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)indole-4-carboxamide?
The canonical SMILES for 1-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)indole-4-carboxamide is Cn1ccc2c(C(=O)NC3C4CN5CCN(C4)CC3(c3ccccc3)C5)cccc21.
What is the InChIKey of 1-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)indole-4-carboxamide?
The InChIKey is HKFIASCYGVXGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O/c1-27-11-10-20-21(8-5-9-22(20)27)24(30)26-23-18-14-28-12-13-29(15-18)17-25(23,16-28)19-6-3-2-4-7-19/h2-11,18,23H,12-17H2,1H3,(H,26,30).
What are the key properties of 1-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)indole-4-carboxamide?
1-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)indole-4-carboxamide has a molecular weight of 400.53 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)indole-4-carboxamide is sourced from PubChem (CID 131951396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).