2-[(3Z)-3-(dimethylhydrazinylidene)but-1-en-2-yl]-4-[methyl-(1-prop-2-enoylazetidin-3-yl)amino]-1H-indole-7-carboxamide

C22H28N6O2 — CID 138641289

IUPAC2-[(3Z)-3-(dimethylhydrazinylidene)but-1-en-2-yl]-4-[methyl-(1-prop-2-enoylazetidin-3-yl)amino]-1H-indole-7-carboxamide
SMILESC=CC(=O)N1CC(N(C)c2ccc(C(N)=O)c3[nH]c(C(=C)/C(C)=N\N(C)C)cc23)C1
InChIInChI=1S/C22H28N6O2/c1-7-20(29)28-11-15(12-28)27(6)19-9-8-16(22(23)30)21-17(19)10-18(24-21)13(2)14(3)25-26(4)5/h7-10,15,24H,1-2,11-12H2,3-6H3,(H2,23,30)/b25-14-
InChIKeyVODVZZVKBPBAGK-QFEZKATASA-N
MW408.51 g/mol
LogP2.05
Rot. Bonds7

About 2-[(3Z)-3-(dimethylhydrazinylidene)but-1-en-2-yl]-4-[methyl-(1-prop-2-enoylazetidin-3-yl)amino]-1H-indole-7-carboxamide

2-[(3Z)-3-(dimethylhydrazinylidene)but-1-en-2-yl]-4-[methyl-(1-prop-2-enoylazetidin-3-yl)amino]-1H-indole-7-carboxamide (PubChem CID 138641289) has the molecular formula C22H28N6O2 and a molecular weight of 408.51 g/mol. Its IUPAC name is 2-[(3Z)-3-(dimethylhydrazinylidene)but-1-en-2-yl]-4-[methyl-(1-prop-2-enoylazetidin-3-yl)amino]-1H-indole-7-carboxamide.

Molecular Properties

Compound Name2-[(3Z)-3-(dimethylhydrazinylidene)but-1-en-2-yl]-4-[methyl-(1-prop-2-enoylazetidin-3-yl)amino]-1H-indole-7-carboxamide
PubChem CID138641289
Molecular FormulaC22H28N6O2
Molecular Weight408.51 g/mol
Exact Mass408.23
IUPAC Name2-[(3Z)-3-(dimethylhydrazinylidene)but-1-en-2-yl]-4-[methyl-(1-prop-2-enoylazetidin-3-yl)amino]-1H-indole-7-carboxamide
SMILESC=CC(=O)N1CC(N(C)c2ccc(C(N)=O)c3[nH]c(C(=C)/C(C)=N\N(C)C)cc23)C1
InChIInChI=1S/C22H28N6O2/c1-7-20(29)28-11-15(12-28)27(6)19-9-8-16(22(23)30)21-17(19)10-18(24-21)13(2)14(3)25-26(4)5/h7-10,15,24H,1-2,11-12H2,3-6H3,(H2,23,30)/b25-14-
InChIKeyVODVZZVKBPBAGK-QFEZKATASA-N
XLogP2.05
TPSA98.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3Z)-3-(dimethylhydrazinylidene)but-1-en-2-yl]-4-[methyl-(1-prop-2-enoylazetidin-3-yl)amino]-1H-indole-7-carboxamide?
The IUPAC name of 2-[(3Z)-3-(dimethylhydrazinylidene)but-1-en-2-yl]-4-[methyl-(1-prop-2-enoylazetidin-3-yl)amino]-1H-indole-7-carboxamide (CID 138641289) is 2-[(3Z)-3-(dimethylhydrazinylidene)but-1-en-2-yl]-4-[methyl-(1-prop-2-enoylazetidin-3-yl)amino]-1H-indole-7-carboxamide.
What is the SMILES notation for 2-[(3Z)-3-(dimethylhydrazinylidene)but-1-en-2-yl]-4-[methyl-(1-prop-2-enoylazetidin-3-yl)amino]-1H-indole-7-carboxamide?
The canonical SMILES for 2-[(3Z)-3-(dimethylhydrazinylidene)but-1-en-2-yl]-4-[methyl-(1-prop-2-enoylazetidin-3-yl)amino]-1H-indole-7-carboxamide is C=CC(=O)N1CC(N(C)c2ccc(C(N)=O)c3[nH]c(C(=C)/C(C)=N\N(C)C)cc23)C1.
What is the InChIKey of 2-[(3Z)-3-(dimethylhydrazinylidene)but-1-en-2-yl]-4-[methyl-(1-prop-2-enoylazetidin-3-yl)amino]-1H-indole-7-carboxamide?
The InChIKey is VODVZZVKBPBAGK-QFEZKATASA-N. The full InChI is InChI=1S/C22H28N6O2/c1-7-20(29)28-11-15(12-28)27(6)19-9-8-16(22(23)30)21-17(19)10-18(24-21)13(2)14(3)25-26(4)5/h7-10,15,24H,1-2,11-12H2,3-6H3,(H2,23,30)/b25-14-.
What are the key properties of 2-[(3Z)-3-(dimethylhydrazinylidene)but-1-en-2-yl]-4-[methyl-(1-prop-2-enoylazetidin-3-yl)amino]-1H-indole-7-carboxamide?
2-[(3Z)-3-(dimethylhydrazinylidene)but-1-en-2-yl]-4-[methyl-(1-prop-2-enoylazetidin-3-yl)amino]-1H-indole-7-carboxamide has a molecular weight of 408.51 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z)-3-(dimethylhydrazinylidene)but-1-en-2-yl]-4-[methyl-(1-prop-2-enoylazetidin-3-yl)amino]-1H-indole-7-carboxamide is sourced from PubChem (CID 138641289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).