2-[4-[(1S)-1-iodo-1-(methylamino)ethyl]phenyl]indazole-7-carboxamide

C17H17IN4O — CID 87725791

IUPAC2-[4-[(1S)-1-iodo-1-(methylamino)ethyl]phenyl]indazole-7-carboxamide
SMILESCN[C@@](C)(I)c1ccc(-n2cc3cccc(C(N)=O)c3n2)cc1
InChIInChI=1S/C17H17IN4O/c1-17(18,20-2)12-6-8-13(9-7-12)22-10-11-4-3-5-14(16(19)23)15(11)21-22/h3-10,20H,1-2H3,(H2,19,23)/t17-/m1/s1
InChIKeyAMACAPVXBVZMJW-QGZVFWFLSA-N
MW420.25 g/mol
LogP2.95
Rot. Bonds4

About 2-[4-[(1S)-1-iodo-1-(methylamino)ethyl]phenyl]indazole-7-carboxamide

2-[4-[(1S)-1-iodo-1-(methylamino)ethyl]phenyl]indazole-7-carboxamide (PubChem CID 87725791) has the molecular formula C17H17IN4O and a molecular weight of 420.25 g/mol. Its IUPAC name is 2-[4-[(1S)-1-iodo-1-(methylamino)ethyl]phenyl]indazole-7-carboxamide.

Molecular Properties

Compound Name2-[4-[(1S)-1-iodo-1-(methylamino)ethyl]phenyl]indazole-7-carboxamide
PubChem CID87725791
Molecular FormulaC17H17IN4O
Molecular Weight420.25 g/mol
Exact Mass420.04
IUPAC Name2-[4-[(1S)-1-iodo-1-(methylamino)ethyl]phenyl]indazole-7-carboxamide
SMILESCN[C@@](C)(I)c1ccc(-n2cc3cccc(C(N)=O)c3n2)cc1
InChIInChI=1S/C17H17IN4O/c1-17(18,20-2)12-6-8-13(9-7-12)22-10-11-4-3-5-14(16(19)23)15(11)21-22/h3-10,20H,1-2H3,(H2,19,23)/t17-/m1/s1
InChIKeyAMACAPVXBVZMJW-QGZVFWFLSA-N
XLogP2.95
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.25
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1S)-1-iodo-1-(methylamino)ethyl]phenyl]indazole-7-carboxamide?
The IUPAC name of 2-[4-[(1S)-1-iodo-1-(methylamino)ethyl]phenyl]indazole-7-carboxamide (CID 87725791) is 2-[4-[(1S)-1-iodo-1-(methylamino)ethyl]phenyl]indazole-7-carboxamide.
What is the SMILES notation for 2-[4-[(1S)-1-iodo-1-(methylamino)ethyl]phenyl]indazole-7-carboxamide?
The canonical SMILES for 2-[4-[(1S)-1-iodo-1-(methylamino)ethyl]phenyl]indazole-7-carboxamide is CN[C@@](C)(I)c1ccc(-n2cc3cccc(C(N)=O)c3n2)cc1.
What is the InChIKey of 2-[4-[(1S)-1-iodo-1-(methylamino)ethyl]phenyl]indazole-7-carboxamide?
The InChIKey is AMACAPVXBVZMJW-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H17IN4O/c1-17(18,20-2)12-6-8-13(9-7-12)22-10-11-4-3-5-14(16(19)23)15(11)21-22/h3-10,20H,1-2H3,(H2,19,23)/t17-/m1/s1.
What are the key properties of 2-[4-[(1S)-1-iodo-1-(methylamino)ethyl]phenyl]indazole-7-carboxamide?
2-[4-[(1S)-1-iodo-1-(methylamino)ethyl]phenyl]indazole-7-carboxamide has a molecular weight of 420.25 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1S)-1-iodo-1-(methylamino)ethyl]phenyl]indazole-7-carboxamide is sourced from PubChem (CID 87725791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).