N-[2-(5-chloro-1H-indol-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine

C25H24ClN7O — CID 46931717

IUPACN-[2-(5-chloro-1H-indol-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine
SMILESCOc1ccc(CN2CCc3[nH]nc4nc(NCCc5c[nH]c6ccc(Cl)cc56)nc2c34)cc1
InChIInChI=1S/C25H24ClN7O/c1-34-18-5-2-15(3-6-18)14-33-11-9-21-22-23(32-31-21)29-25(30-24(22)33)27-10-8-16-13-28-20-7-4-17(26)12-19(16)20/h2-7,12-13,28H,8-11,14H2,1H3,(H2,27,29,30,31,32)
InChIKeySUKPPWABVMGNQA-UHFFFAOYSA-N
MW473.97 g/mol
LogP4.71
Rot. Bonds7

About N-[2-(5-chloro-1H-indol-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine

N-[2-(5-chloro-1H-indol-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine (PubChem CID 46931717) has the molecular formula C25H24ClN7O and a molecular weight of 473.97 g/mol. Its IUPAC name is N-[2-(5-chloro-1H-indol-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine.

Molecular Properties

Compound NameN-[2-(5-chloro-1H-indol-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine
PubChem CID46931717
Molecular FormulaC25H24ClN7O
Molecular Weight473.97 g/mol
Exact Mass473.17
IUPAC NameN-[2-(5-chloro-1H-indol-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine
SMILESCOc1ccc(CN2CCc3[nH]nc4nc(NCCc5c[nH]c6ccc(Cl)cc56)nc2c34)cc1
InChIInChI=1S/C25H24ClN7O/c1-34-18-5-2-15(3-6-18)14-33-11-9-21-22-23(32-31-21)29-25(30-24(22)33)27-10-8-16-13-28-20-7-4-17(26)12-19(16)20/h2-7,12-13,28H,8-11,14H2,1H3,(H2,27,29,30,31,32)
InChIKeySUKPPWABVMGNQA-UHFFFAOYSA-N
XLogP4.71
TPSA94.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.97
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[2-(5-chloro-1H-indol-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chloro-1H-indol-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine?
The IUPAC name of N-[2-(5-chloro-1H-indol-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine (CID 46931717) is N-[2-(5-chloro-1H-indol-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine.
What is the SMILES notation for N-[2-(5-chloro-1H-indol-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine?
The canonical SMILES for N-[2-(5-chloro-1H-indol-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine is COc1ccc(CN2CCc3[nH]nc4nc(NCCc5c[nH]c6ccc(Cl)cc56)nc2c34)cc1.
What is the InChIKey of N-[2-(5-chloro-1H-indol-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine?
The InChIKey is SUKPPWABVMGNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN7O/c1-34-18-5-2-15(3-6-18)14-33-11-9-21-22-23(32-31-21)29-25(30-24(22)33)27-10-8-16-13-28-20-7-4-17(26)12-19(16)20/h2-7,12-13,28H,8-11,14H2,1H3,(H2,27,29,30,31,32).
What are the key properties of N-[2-(5-chloro-1H-indol-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine?
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine has a molecular weight of 473.97 g/mol, XLogP of 4.71, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chloro-1H-indol-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine is sourced from PubChem (CID 46931717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).