(Z)-but-2-enedioic acid;6-methyl-3-[(2-methylimidazol-1-yl)methyl]-1,2,3,9-tetrahydrocarbazol-4-one

C22H23N3O5 — CID 70415821

IUPAC(Z)-but-2-enedioic acid;6-methyl-3-[(2-methylimidazol-1-yl)methyl]-1,2,3,9-tetrahydrocarbazol-4-one
SMILESCc1ccc2[nH]c3c(c2c1)C(=O)C(Cn1ccnc1C)CC3.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C18H19N3O.C4H4O4/c1-11-3-5-15-14(9-11)17-16(20-15)6-4-13(18(17)22)10-21-8-7-19-12(21)2;5-3(6)1-2-4(7)8/h3,5,7-9,13,20H,4,6,10H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyWXAMCTLNAVRRBA-BTJKTKAUSA-N
MW409.44 g/mol
LogP3.14
Rot. Bonds4

About (Z)-but-2-enedioic acid;6-methyl-3-[(2-methylimidazol-1-yl)methyl]-1,2,3,9-tetrahydrocarbazol-4-one

(Z)-but-2-enedioic acid;6-methyl-3-[(2-methylimidazol-1-yl)methyl]-1,2,3,9-tetrahydrocarbazol-4-one (PubChem CID 70415821) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;6-methyl-3-[(2-methylimidazol-1-yl)methyl]-1,2,3,9-tetrahydrocarbazol-4-one.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;6-methyl-3-[(2-methylimidazol-1-yl)methyl]-1,2,3,9-tetrahydrocarbazol-4-one
PubChem CID70415821
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Name(Z)-but-2-enedioic acid;6-methyl-3-[(2-methylimidazol-1-yl)methyl]-1,2,3,9-tetrahydrocarbazol-4-one
SMILESCc1ccc2[nH]c3c(c2c1)C(=O)C(Cn1ccnc1C)CC3.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C18H19N3O.C4H4O4/c1-11-3-5-15-14(9-11)17-16(20-15)6-4-13(18(17)22)10-21-8-7-19-12(21)2;5-3(6)1-2-4(7)8/h3,5,7-9,13,20H,4,6,10H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyWXAMCTLNAVRRBA-BTJKTKAUSA-N
XLogP3.14
TPSA125.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;6-methyl-3-[(2-methylimidazol-1-yl)methyl]-1,2,3,9-tetrahydrocarbazol-4-one?
The IUPAC name of (Z)-but-2-enedioic acid;6-methyl-3-[(2-methylimidazol-1-yl)methyl]-1,2,3,9-tetrahydrocarbazol-4-one (CID 70415821) is (Z)-but-2-enedioic acid;6-methyl-3-[(2-methylimidazol-1-yl)methyl]-1,2,3,9-tetrahydrocarbazol-4-one.
What is the SMILES notation for (Z)-but-2-enedioic acid;6-methyl-3-[(2-methylimidazol-1-yl)methyl]-1,2,3,9-tetrahydrocarbazol-4-one?
The canonical SMILES for (Z)-but-2-enedioic acid;6-methyl-3-[(2-methylimidazol-1-yl)methyl]-1,2,3,9-tetrahydrocarbazol-4-one is Cc1ccc2[nH]c3c(c2c1)C(=O)C(Cn1ccnc1C)CC3.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;6-methyl-3-[(2-methylimidazol-1-yl)methyl]-1,2,3,9-tetrahydrocarbazol-4-one?
The InChIKey is WXAMCTLNAVRRBA-BTJKTKAUSA-N. The full InChI is InChI=1S/C18H19N3O.C4H4O4/c1-11-3-5-15-14(9-11)17-16(20-15)6-4-13(18(17)22)10-21-8-7-19-12(21)2;5-3(6)1-2-4(7)8/h3,5,7-9,13,20H,4,6,10H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;6-methyl-3-[(2-methylimidazol-1-yl)methyl]-1,2,3,9-tetrahydrocarbazol-4-one?
(Z)-but-2-enedioic acid;6-methyl-3-[(2-methylimidazol-1-yl)methyl]-1,2,3,9-tetrahydrocarbazol-4-one has a molecular weight of 409.44 g/mol, XLogP of 3.14, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;6-methyl-3-[(2-methylimidazol-1-yl)methyl]-1,2,3,9-tetrahydrocarbazol-4-one is sourced from PubChem (CID 70415821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).