but-2-enedioic acid;7-methyl-9-(1,2,4-triazol-1-ylmethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline

C22H25N5O4 — CID 85060462

IUPACbut-2-enedioic acid;7-methyl-9-(1,2,4-triazol-1-ylmethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
SMILESCN1CC(Cn2cncn2)CC2c3cccc4[nH]cc(c34)CC21.O=C(O)C=CC(=O)O
InChIInChI=1S/C18H21N5.C4H4O4/c1-22-8-12(9-23-11-19-10-21-23)5-15-14-3-2-4-16-18(14)13(7-20-16)6-17(15)22;5-3(6)1-2-4(7)8/h2-4,7,10-12,15,17,20H,5-6,8-9H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyMNIXOHSBCFNRSH-UHFFFAOYSA-N
MW423.47 g/mol
LogP2.13
Rot. Bonds4

About but-2-enedioic acid;7-methyl-9-(1,2,4-triazol-1-ylmethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline

but-2-enedioic acid;7-methyl-9-(1,2,4-triazol-1-ylmethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline (PubChem CID 85060462) has the molecular formula C22H25N5O4 and a molecular weight of 423.47 g/mol. Its IUPAC name is but-2-enedioic acid;7-methyl-9-(1,2,4-triazol-1-ylmethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline.

Molecular Properties

Compound Namebut-2-enedioic acid;7-methyl-9-(1,2,4-triazol-1-ylmethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
PubChem CID85060462
Molecular FormulaC22H25N5O4
Molecular Weight423.47 g/mol
Exact Mass423.19
IUPAC Namebut-2-enedioic acid;7-methyl-9-(1,2,4-triazol-1-ylmethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
SMILESCN1CC(Cn2cncn2)CC2c3cccc4[nH]cc(c34)CC21.O=C(O)C=CC(=O)O
InChIInChI=1S/C18H21N5.C4H4O4/c1-22-8-12(9-23-11-19-10-21-23)5-15-14-3-2-4-16-18(14)13(7-20-16)6-17(15)22;5-3(6)1-2-4(7)8/h2-4,7,10-12,15,17,20H,5-6,8-9H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyMNIXOHSBCFNRSH-UHFFFAOYSA-N
XLogP2.13
TPSA124.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze but-2-enedioic acid;7-methyl-9-(1,2,4-triazol-1-ylmethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;7-methyl-9-(1,2,4-triazol-1-ylmethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline?
The IUPAC name of but-2-enedioic acid;7-methyl-9-(1,2,4-triazol-1-ylmethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline (CID 85060462) is but-2-enedioic acid;7-methyl-9-(1,2,4-triazol-1-ylmethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline.
What is the SMILES notation for but-2-enedioic acid;7-methyl-9-(1,2,4-triazol-1-ylmethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline?
The canonical SMILES for but-2-enedioic acid;7-methyl-9-(1,2,4-triazol-1-ylmethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline is CN1CC(Cn2cncn2)CC2c3cccc4[nH]cc(c34)CC21.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;7-methyl-9-(1,2,4-triazol-1-ylmethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline?
The InChIKey is MNIXOHSBCFNRSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5.C4H4O4/c1-22-8-12(9-23-11-19-10-21-23)5-15-14-3-2-4-16-18(14)13(7-20-16)6-17(15)22;5-3(6)1-2-4(7)8/h2-4,7,10-12,15,17,20H,5-6,8-9H2,1H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;7-methyl-9-(1,2,4-triazol-1-ylmethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline?
but-2-enedioic acid;7-methyl-9-(1,2,4-triazol-1-ylmethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline has a molecular weight of 423.47 g/mol, XLogP of 2.13, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;7-methyl-9-(1,2,4-triazol-1-ylmethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline is sourced from PubChem (CID 85060462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).