(5R)-N-[(Z)-1H-indol-3-ylmethylideneamino]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

C22H27N5O — CID 136792569

IUPAC(5R)-N-[(Z)-1H-indol-3-ylmethylideneamino]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
SMILESCCC(C)(C)[C@@H]1CCc2[nH]nc(C(=O)N/N=C\c3c[nH]c4ccccc34)c2C1
InChIInChI=1S/C22H27N5O/c1-4-22(2,3)15-9-10-19-17(11-15)20(26-25-19)21(28)27-24-13-14-12-23-18-8-6-5-7-16(14)18/h5-8,12-13,15,23H,4,9-11H2,1-3H3,(H,25,26)(H,27,28)/b24-13-/t15-/m1/s1
InChIKeyRDWUKWVUSWOXSG-IZVPMIMASA-N
MW377.49 g/mol
LogP4.20
Rot. Bonds5

About (5R)-N-[(Z)-1H-indol-3-ylmethylideneamino]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

(5R)-N-[(Z)-1H-indol-3-ylmethylideneamino]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide (PubChem CID 136792569) has the molecular formula C22H27N5O and a molecular weight of 377.49 g/mol. Its IUPAC name is (5R)-N-[(Z)-1H-indol-3-ylmethylideneamino]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide.

Molecular Properties

Compound Name(5R)-N-[(Z)-1H-indol-3-ylmethylideneamino]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
PubChem CID136792569
Molecular FormulaC22H27N5O
Molecular Weight377.49 g/mol
Exact Mass377.22
IUPAC Name(5R)-N-[(Z)-1H-indol-3-ylmethylideneamino]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
SMILESCCC(C)(C)[C@@H]1CCc2[nH]nc(C(=O)N/N=C\c3c[nH]c4ccccc34)c2C1
InChIInChI=1S/C22H27N5O/c1-4-22(2,3)15-9-10-19-17(11-15)20(26-25-19)21(28)27-24-13-14-12-23-18-8-6-5-7-16(14)18/h5-8,12-13,15,23H,4,9-11H2,1-3H3,(H,25,26)(H,27,28)/b24-13-/t15-/m1/s1
InChIKeyRDWUKWVUSWOXSG-IZVPMIMASA-N
XLogP4.20
TPSA85.93 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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 (5R)-N-[(Z)-1H-indol-3-ylmethylideneamino]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide?
The IUPAC name of (5R)-N-[(Z)-1H-indol-3-ylmethylideneamino]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide (CID 136792569) is (5R)-N-[(Z)-1H-indol-3-ylmethylideneamino]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide.
What is the SMILES notation for (5R)-N-[(Z)-1H-indol-3-ylmethylideneamino]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide?
The canonical SMILES for (5R)-N-[(Z)-1H-indol-3-ylmethylideneamino]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide is CCC(C)(C)[C@@H]1CCc2[nH]nc(C(=O)N/N=C\c3c[nH]c4ccccc34)c2C1.
What is the InChIKey of (5R)-N-[(Z)-1H-indol-3-ylmethylideneamino]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide?
The InChIKey is RDWUKWVUSWOXSG-IZVPMIMASA-N. The full InChI is InChI=1S/C22H27N5O/c1-4-22(2,3)15-9-10-19-17(11-15)20(26-25-19)21(28)27-24-13-14-12-23-18-8-6-5-7-16(14)18/h5-8,12-13,15,23H,4,9-11H2,1-3H3,(H,25,26)(H,27,28)/b24-13-/t15-/m1/s1.
What are the key properties of (5R)-N-[(Z)-1H-indol-3-ylmethylideneamino]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide?
(5R)-N-[(Z)-1H-indol-3-ylmethylideneamino]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide has a molecular weight of 377.49 g/mol, XLogP of 4.20, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-N-[(Z)-1H-indol-3-ylmethylideneamino]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide is sourced from PubChem (CID 136792569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).