5-[3-(aminomethyl)phenyl]-N-[(3Z,5Z)-3-formylhepta-1,3,5-trien-4-yl]-1-propan-2-ylindazole-3-carboxamide;methoxymethane

C28H34N4O3 — CID 156725406

IUPAC5-[3-(aminomethyl)phenyl]-N-[(3Z,5Z)-3-formylhepta-1,3,5-trien-4-yl]-1-propan-2-ylindazole-3-carboxamide;methoxymethane
SMILESC=C/C(C=O)=C(\C=C/C)NC(=O)c1nn(C(C)C)c2ccc(-c3cccc(CN)c3)cc12.COC
InChIInChI=1S/C26H28N4O2.C2H6O/c1-5-8-23(19(6-2)16-31)28-26(32)25-22-14-21(20-10-7-9-18(13-20)15-27)11-12-24(22)30(29-25)17(3)4;1-3-2/h5-14,16-17H,2,15,27H2,1,3-4H3,(H,28,32);1-2H3/b8-5-,23-19-;
InChIKeyTWQSBPZPCCKEOF-NKINCNPMSA-N
MW474.61 g/mol
LogP4.95
Rot. Bonds8

About 5-[3-(aminomethyl)phenyl]-N-[(3Z,5Z)-3-formylhepta-1,3,5-trien-4-yl]-1-propan-2-ylindazole-3-carboxamide;methoxymethane

5-[3-(aminomethyl)phenyl]-N-[(3Z,5Z)-3-formylhepta-1,3,5-trien-4-yl]-1-propan-2-ylindazole-3-carboxamide;methoxymethane (PubChem CID 156725406) has the molecular formula C28H34N4O3 and a molecular weight of 474.61 g/mol. Its IUPAC name is 5-[3-(aminomethyl)phenyl]-N-[(3Z,5Z)-3-formylhepta-1,3,5-trien-4-yl]-1-propan-2-ylindazole-3-carboxamide;methoxymethane.

Molecular Properties

Compound Name5-[3-(aminomethyl)phenyl]-N-[(3Z,5Z)-3-formylhepta-1,3,5-trien-4-yl]-1-propan-2-ylindazole-3-carboxamide;methoxymethane
PubChem CID156725406
Molecular FormulaC28H34N4O3
Molecular Weight474.61 g/mol
Exact Mass474.26
IUPAC Name5-[3-(aminomethyl)phenyl]-N-[(3Z,5Z)-3-formylhepta-1,3,5-trien-4-yl]-1-propan-2-ylindazole-3-carboxamide;methoxymethane
SMILESC=C/C(C=O)=C(\C=C/C)NC(=O)c1nn(C(C)C)c2ccc(-c3cccc(CN)c3)cc12.COC
InChIInChI=1S/C26H28N4O2.C2H6O/c1-5-8-23(19(6-2)16-31)28-26(32)25-22-14-21(20-10-7-9-18(13-20)15-27)11-12-24(22)30(29-25)17(3)4;1-3-2/h5-14,16-17H,2,15,27H2,1,3-4H3,(H,28,32);1-2H3/b8-5-,23-19-;
InChIKeyTWQSBPZPCCKEOF-NKINCNPMSA-N
XLogP4.95
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(aminomethyl)phenyl]-N-[(3Z,5Z)-3-formylhepta-1,3,5-trien-4-yl]-1-propan-2-ylindazole-3-carboxamide;methoxymethane?
The IUPAC name of 5-[3-(aminomethyl)phenyl]-N-[(3Z,5Z)-3-formylhepta-1,3,5-trien-4-yl]-1-propan-2-ylindazole-3-carboxamide;methoxymethane (CID 156725406) is 5-[3-(aminomethyl)phenyl]-N-[(3Z,5Z)-3-formylhepta-1,3,5-trien-4-yl]-1-propan-2-ylindazole-3-carboxamide;methoxymethane.
What is the SMILES notation for 5-[3-(aminomethyl)phenyl]-N-[(3Z,5Z)-3-formylhepta-1,3,5-trien-4-yl]-1-propan-2-ylindazole-3-carboxamide;methoxymethane?
The canonical SMILES for 5-[3-(aminomethyl)phenyl]-N-[(3Z,5Z)-3-formylhepta-1,3,5-trien-4-yl]-1-propan-2-ylindazole-3-carboxamide;methoxymethane is C=C/C(C=O)=C(\C=C/C)NC(=O)c1nn(C(C)C)c2ccc(-c3cccc(CN)c3)cc12.COC.
What is the InChIKey of 5-[3-(aminomethyl)phenyl]-N-[(3Z,5Z)-3-formylhepta-1,3,5-trien-4-yl]-1-propan-2-ylindazole-3-carboxamide;methoxymethane?
The InChIKey is TWQSBPZPCCKEOF-NKINCNPMSA-N. The full InChI is InChI=1S/C26H28N4O2.C2H6O/c1-5-8-23(19(6-2)16-31)28-26(32)25-22-14-21(20-10-7-9-18(13-20)15-27)11-12-24(22)30(29-25)17(3)4;1-3-2/h5-14,16-17H,2,15,27H2,1,3-4H3,(H,28,32);1-2H3/b8-5-,23-19-;.
What are the key properties of 5-[3-(aminomethyl)phenyl]-N-[(3Z,5Z)-3-formylhepta-1,3,5-trien-4-yl]-1-propan-2-ylindazole-3-carboxamide;methoxymethane?
5-[3-(aminomethyl)phenyl]-N-[(3Z,5Z)-3-formylhepta-1,3,5-trien-4-yl]-1-propan-2-ylindazole-3-carboxamide;methoxymethane has a molecular weight of 474.61 g/mol, XLogP of 4.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(aminomethyl)phenyl]-N-[(3Z,5Z)-3-formylhepta-1,3,5-trien-4-yl]-1-propan-2-ylindazole-3-carboxamide;methoxymethane is sourced from PubChem (CID 156725406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).