3-[8-(aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-4-(1-methylindol-3-yl)-1H-1,2,4-triazol-5-one

C24H24N6O — CID 18385287

IUPAC3-[8-(aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-4-(1-methylindol-3-yl)-1H-1,2,4-triazol-5-one
SMILESCn1cc(-n2c(-c3c4n(c5ccccc35)CCC(CN)C4)n[nH]c2=O)c2ccccc21
InChIInChI=1S/C24H24N6O/c1-28-14-21(16-6-2-4-8-18(16)28)30-23(26-27-24(30)31)22-17-7-3-5-9-19(17)29-11-10-15(13-25)12-20(22)29/h2-9,14-15H,10-13,25H2,1H3,(H,27,31)
InChIKeyLBBYRRUKGSBAJG-UHFFFAOYSA-N
MW412.50 g/mol
LogP3.20
Rot. Bonds3

About 3-[8-(aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-4-(1-methylindol-3-yl)-1H-1,2,4-triazol-5-one

3-[8-(aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-4-(1-methylindol-3-yl)-1H-1,2,4-triazol-5-one (PubChem CID 18385287) has the molecular formula C24H24N6O and a molecular weight of 412.50 g/mol. Its IUPAC name is 3-[8-(aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-4-(1-methylindol-3-yl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[8-(aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-4-(1-methylindol-3-yl)-1H-1,2,4-triazol-5-one
PubChem CID18385287
Molecular FormulaC24H24N6O
Molecular Weight412.50 g/mol
Exact Mass412.20
IUPAC Name3-[8-(aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-4-(1-methylindol-3-yl)-1H-1,2,4-triazol-5-one
SMILESCn1cc(-n2c(-c3c4n(c5ccccc35)CCC(CN)C4)n[nH]c2=O)c2ccccc21
InChIInChI=1S/C24H24N6O/c1-28-14-21(16-6-2-4-8-18(16)28)30-23(26-27-24(30)31)22-17-7-3-5-9-19(17)29-11-10-15(13-25)12-20(22)29/h2-9,14-15H,10-13,25H2,1H3,(H,27,31)
InChIKeyLBBYRRUKGSBAJG-UHFFFAOYSA-N
XLogP3.20
TPSA86.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[8-(aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-4-(1-methylindol-3-yl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[8-(aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-4-(1-methylindol-3-yl)-1H-1,2,4-triazol-5-one (CID 18385287) is 3-[8-(aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-4-(1-methylindol-3-yl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[8-(aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-4-(1-methylindol-3-yl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[8-(aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-4-(1-methylindol-3-yl)-1H-1,2,4-triazol-5-one is Cn1cc(-n2c(-c3c4n(c5ccccc35)CCC(CN)C4)n[nH]c2=O)c2ccccc21.
What is the InChIKey of 3-[8-(aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-4-(1-methylindol-3-yl)-1H-1,2,4-triazol-5-one?
The InChIKey is LBBYRRUKGSBAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O/c1-28-14-21(16-6-2-4-8-18(16)28)30-23(26-27-24(30)31)22-17-7-3-5-9-19(17)29-11-10-15(13-25)12-20(22)29/h2-9,14-15H,10-13,25H2,1H3,(H,27,31).
What are the key properties of 3-[8-(aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-4-(1-methylindol-3-yl)-1H-1,2,4-triazol-5-one?
3-[8-(aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-4-(1-methylindol-3-yl)-1H-1,2,4-triazol-5-one has a molecular weight of 412.50 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-4-(1-methylindol-3-yl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 18385287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).