N-[1-cyano-2-[4-(1-methylindol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C25H26N4O — CID 123442011

IUPACN-[1-cyano-2-[4-(1-methylindol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCn1ccc2cc(-c3ccc(CC(C#N)NC(=O)C4NC5CCC4C5)cc3)ccc21
InChIInChI=1S/C25H26N4O/c1-29-11-10-19-13-18(7-9-23(19)29)17-4-2-16(3-5-17)12-22(15-26)28-25(30)24-20-6-8-21(14-20)27-24/h2-5,7,9-11,13,20-22,24,27H,6,8,12,14H2,1H3,(H,28,30)
InChIKeyMACZUNVGPMDQPB-UHFFFAOYSA-N
MW398.51 g/mol
LogP3.54
Rot. Bonds5

About N-[1-cyano-2-[4-(1-methylindol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

N-[1-cyano-2-[4-(1-methylindol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 123442011) has the molecular formula C25H26N4O and a molecular weight of 398.51 g/mol. Its IUPAC name is N-[1-cyano-2-[4-(1-methylindol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound NameN-[1-cyano-2-[4-(1-methylindol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID123442011
Molecular FormulaC25H26N4O
Molecular Weight398.51 g/mol
Exact Mass398.21
IUPAC NameN-[1-cyano-2-[4-(1-methylindol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCn1ccc2cc(-c3ccc(CC(C#N)NC(=O)C4NC5CCC4C5)cc3)ccc21
InChIInChI=1S/C25H26N4O/c1-29-11-10-19-13-18(7-9-23(19)29)17-4-2-16(3-5-17)12-22(15-26)28-25(30)24-20-6-8-21(14-20)27-24/h2-5,7,9-11,13,20-22,24,27H,6,8,12,14H2,1H3,(H,28,30)
InChIKeyMACZUNVGPMDQPB-UHFFFAOYSA-N
XLogP3.54
TPSA69.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-cyano-2-[4-(1-methylindol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of N-[1-cyano-2-[4-(1-methylindol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 123442011) is N-[1-cyano-2-[4-(1-methylindol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for N-[1-cyano-2-[4-(1-methylindol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for N-[1-cyano-2-[4-(1-methylindol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is Cn1ccc2cc(-c3ccc(CC(C#N)NC(=O)C4NC5CCC4C5)cc3)ccc21.
What is the InChIKey of N-[1-cyano-2-[4-(1-methylindol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is MACZUNVGPMDQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O/c1-29-11-10-19-13-18(7-9-23(19)29)17-4-2-16(3-5-17)12-22(15-26)28-25(30)24-20-6-8-21(14-20)27-24/h2-5,7,9-11,13,20-22,24,27H,6,8,12,14H2,1H3,(H,28,30).
What are the key properties of N-[1-cyano-2-[4-(1-methylindol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
N-[1-cyano-2-[4-(1-methylindol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 398.51 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyano-2-[4-(1-methylindol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 123442011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).