N-(2,3-dihydro-1H-inden-2-yl)-5-[(2E,4E)-4-[(dimethylamino)methyl]-5-(methylideneamino)penta-2,4-dien-2-yl]-1H-indazole-3-carboxamide

C26H29N5O — CID 134487952

IUPACN-(2,3-dihydro-1H-inden-2-yl)-5-[(2E,4E)-4-[(dimethylamino)methyl]-5-(methylideneamino)penta-2,4-dien-2-yl]-1H-indazole-3-carboxamide
SMILESC=N/C=C(\C=C(/C)c1ccc2[nH]nc(C(=O)NC3Cc4ccccc4C3)c2c1)CN(C)C
InChIInChI=1S/C26H29N5O/c1-17(11-18(15-27-2)16-31(3)4)19-9-10-24-23(14-19)25(30-29-24)26(32)28-22-12-20-7-5-6-8-21(20)13-22/h5-11,14-15,22H,2,12-13,16H2,1,3-4H3,(H,28,32)(H,29,30)/b17-11+,18-15+
InChIKeyBCZNYCUWLSRSRX-OVHYJKADSA-N
MW427.55 g/mol
LogP4.01
Rot. Bonds7

About N-(2,3-dihydro-1H-inden-2-yl)-5-[(2E,4E)-4-[(dimethylamino)methyl]-5-(methylideneamino)penta-2,4-dien-2-yl]-1H-indazole-3-carboxamide

N-(2,3-dihydro-1H-inden-2-yl)-5-[(2E,4E)-4-[(dimethylamino)methyl]-5-(methylideneamino)penta-2,4-dien-2-yl]-1H-indazole-3-carboxamide (PubChem CID 134487952) has the molecular formula C26H29N5O and a molecular weight of 427.55 g/mol. Its IUPAC name is N-(2,3-dihydro-1H-inden-2-yl)-5-[(2E,4E)-4-[(dimethylamino)methyl]-5-(methylideneamino)penta-2,4-dien-2-yl]-1H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1H-inden-2-yl)-5-[(2E,4E)-4-[(dimethylamino)methyl]-5-(methylideneamino)penta-2,4-dien-2-yl]-1H-indazole-3-carboxamide
PubChem CID134487952
Molecular FormulaC26H29N5O
Molecular Weight427.55 g/mol
Exact Mass427.24
IUPAC NameN-(2,3-dihydro-1H-inden-2-yl)-5-[(2E,4E)-4-[(dimethylamino)methyl]-5-(methylideneamino)penta-2,4-dien-2-yl]-1H-indazole-3-carboxamide
SMILESC=N/C=C(\C=C(/C)c1ccc2[nH]nc(C(=O)NC3Cc4ccccc4C3)c2c1)CN(C)C
InChIInChI=1S/C26H29N5O/c1-17(11-18(15-27-2)16-31(3)4)19-9-10-24-23(14-19)25(30-29-24)26(32)28-22-12-20-7-5-6-8-21(20)13-22/h5-11,14-15,22H,2,12-13,16H2,1,3-4H3,(H,28,32)(H,29,30)/b17-11+,18-15+
InChIKeyBCZNYCUWLSRSRX-OVHYJKADSA-N
XLogP4.01
TPSA73.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1H-inden-2-yl)-5-[(2E,4E)-4-[(dimethylamino)methyl]-5-(methylideneamino)penta-2,4-dien-2-yl]-1H-indazole-3-carboxamide?
The IUPAC name of N-(2,3-dihydro-1H-inden-2-yl)-5-[(2E,4E)-4-[(dimethylamino)methyl]-5-(methylideneamino)penta-2,4-dien-2-yl]-1H-indazole-3-carboxamide (CID 134487952) is N-(2,3-dihydro-1H-inden-2-yl)-5-[(2E,4E)-4-[(dimethylamino)methyl]-5-(methylideneamino)penta-2,4-dien-2-yl]-1H-indazole-3-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1H-inden-2-yl)-5-[(2E,4E)-4-[(dimethylamino)methyl]-5-(methylideneamino)penta-2,4-dien-2-yl]-1H-indazole-3-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1H-inden-2-yl)-5-[(2E,4E)-4-[(dimethylamino)methyl]-5-(methylideneamino)penta-2,4-dien-2-yl]-1H-indazole-3-carboxamide is C=N/C=C(\C=C(/C)c1ccc2[nH]nc(C(=O)NC3Cc4ccccc4C3)c2c1)CN(C)C.
What is the InChIKey of N-(2,3-dihydro-1H-inden-2-yl)-5-[(2E,4E)-4-[(dimethylamino)methyl]-5-(methylideneamino)penta-2,4-dien-2-yl]-1H-indazole-3-carboxamide?
The InChIKey is BCZNYCUWLSRSRX-OVHYJKADSA-N. The full InChI is InChI=1S/C26H29N5O/c1-17(11-18(15-27-2)16-31(3)4)19-9-10-24-23(14-19)25(30-29-24)26(32)28-22-12-20-7-5-6-8-21(20)13-22/h5-11,14-15,22H,2,12-13,16H2,1,3-4H3,(H,28,32)(H,29,30)/b17-11+,18-15+.
What are the key properties of N-(2,3-dihydro-1H-inden-2-yl)-5-[(2E,4E)-4-[(dimethylamino)methyl]-5-(methylideneamino)penta-2,4-dien-2-yl]-1H-indazole-3-carboxamide?
N-(2,3-dihydro-1H-inden-2-yl)-5-[(2E,4E)-4-[(dimethylamino)methyl]-5-(methylideneamino)penta-2,4-dien-2-yl]-1H-indazole-3-carboxamide has a molecular weight of 427.55 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1H-inden-2-yl)-5-[(2E,4E)-4-[(dimethylamino)methyl]-5-(methylideneamino)penta-2,4-dien-2-yl]-1H-indazole-3-carboxamide is sourced from PubChem (CID 134487952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).