N-(azidomethyl)-N-[2-(5-propan-2-yloxy-4,5,6,7-tetrahydro-1H-indazol-3-yl)-1H-indol-6-yl]propanamide

C22H27N7O2 — CID 137142865

IUPACN-(azidomethyl)-N-[2-(5-propan-2-yloxy-4,5,6,7-tetrahydro-1H-indazol-3-yl)-1H-indol-6-yl]propanamide
SMILESCCC(=O)N(CN=[N+]=[N-])c1ccc2cc(-c3n[nH]c4c3CC(OC(C)C)CC4)[nH]c2c1
InChIInChI=1S/C22H27N7O2/c1-4-21(30)29(12-24-28-23)15-6-5-14-9-20(25-19(14)10-15)22-17-11-16(31-13(2)3)7-8-18(17)26-27-22/h5-6,9-10,13,16,25H,4,7-8,11-12H2,1-3H3,(H,26,27)
InChIKeyJGODYHFQHIEKBB-UHFFFAOYSA-N
MW421.51 g/mol
LogP4.85
Rot. Bonds7

About N-(azidomethyl)-N-[2-(5-propan-2-yloxy-4,5,6,7-tetrahydro-1H-indazol-3-yl)-1H-indol-6-yl]propanamide

N-(azidomethyl)-N-[2-(5-propan-2-yloxy-4,5,6,7-tetrahydro-1H-indazol-3-yl)-1H-indol-6-yl]propanamide (PubChem CID 137142865) has the molecular formula C22H27N7O2 and a molecular weight of 421.51 g/mol. Its IUPAC name is N-(azidomethyl)-N-[2-(5-propan-2-yloxy-4,5,6,7-tetrahydro-1H-indazol-3-yl)-1H-indol-6-yl]propanamide.

Molecular Properties

Compound NameN-(azidomethyl)-N-[2-(5-propan-2-yloxy-4,5,6,7-tetrahydro-1H-indazol-3-yl)-1H-indol-6-yl]propanamide
PubChem CID137142865
Molecular FormulaC22H27N7O2
Molecular Weight421.51 g/mol
Exact Mass421.22
IUPAC NameN-(azidomethyl)-N-[2-(5-propan-2-yloxy-4,5,6,7-tetrahydro-1H-indazol-3-yl)-1H-indol-6-yl]propanamide
SMILESCCC(=O)N(CN=[N+]=[N-])c1ccc2cc(-c3n[nH]c4c3CC(OC(C)C)CC4)[nH]c2c1
InChIInChI=1S/C22H27N7O2/c1-4-21(30)29(12-24-28-23)15-6-5-14-9-20(25-19(14)10-15)22-17-11-16(31-13(2)3)7-8-18(17)26-27-22/h5-6,9-10,13,16,25H,4,7-8,11-12H2,1-3H3,(H,26,27)
InChIKeyJGODYHFQHIEKBB-UHFFFAOYSA-N
XLogP4.85
TPSA122.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

3-methoxy-N-methyl-N-[2-(6-methyl-4,5,6,7-tetrahydro-1H-indazol-3-yl)-1H-indol-6-yl]cyclohexane-1-carboxamide
CID 136624675
N-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-6-yl]-N-methyl-2-(2-methylpiperidin-1-yl)propanamide
CID 136503416
(2S)-N-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-6-yl]-N-methyl-2-morpholin-4-ylpropanamide
CID 135980528
[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-6-yl]-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]methanone
CID 167190746
N-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-6-yl]-N-methyl-2-(2-methylpiperidin-1-yl)propanamide;N-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-6-yl]-N-methyl-2-(2-oxopiperidin-1-yl)propanamide;N-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-6-yl]-N-methyl-2-(2-oxopyrrolidin-1-yl)propanamide;(2R)-N-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-6-yl]-N-methyl-2-piperidin-1-ylpropanamide
CID 158041385
N-[2-(5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl)-1H-indol-6-yl]-3-[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]-N-methylpropanamide
CID 166113165
N-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-6-yl]-2-[4-[[1-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-methylpropanamide
CID 168752545
5-[4-[[4-[1-[[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-6-yl]-methylamino]-1-oxopropan-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide
CID 167190673
2-hydroxy-N-[2-(6-iodo-6-methyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-5-yl]-N-methylacetamide
CID 137045658
2-(1H-indazol-3-yl)-1H-indole-6-carboxylic acid
CID 135445358
N-[2-[5-(2,2-dimethylpropyl)-4-ethyl-1H-pyrazol-3-yl]-1H-indol-6-yl]-N,2,2-trimethyl-3-phenylmethoxypropanamide
CID 136624674
2,6-diazaspiro[3.3]heptan-2-yl-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-6-yl]methanone
CID 166113096

Frequently Asked Questions

What is the IUPAC name of N-(azidomethyl)-N-[2-(5-propan-2-yloxy-4,5,6,7-tetrahydro-1H-indazol-3-yl)-1H-indol-6-yl]propanamide?
The IUPAC name of N-(azidomethyl)-N-[2-(5-propan-2-yloxy-4,5,6,7-tetrahydro-1H-indazol-3-yl)-1H-indol-6-yl]propanamide (CID 137142865) is N-(azidomethyl)-N-[2-(5-propan-2-yloxy-4,5,6,7-tetrahydro-1H-indazol-3-yl)-1H-indol-6-yl]propanamide.
What is the SMILES notation for N-(azidomethyl)-N-[2-(5-propan-2-yloxy-4,5,6,7-tetrahydro-1H-indazol-3-yl)-1H-indol-6-yl]propanamide?
The canonical SMILES for N-(azidomethyl)-N-[2-(5-propan-2-yloxy-4,5,6,7-tetrahydro-1H-indazol-3-yl)-1H-indol-6-yl]propanamide is CCC(=O)N(CN=[N+]=[N-])c1ccc2cc(-c3n[nH]c4c3CC(OC(C)C)CC4)[nH]c2c1.
What is the InChIKey of N-(azidomethyl)-N-[2-(5-propan-2-yloxy-4,5,6,7-tetrahydro-1H-indazol-3-yl)-1H-indol-6-yl]propanamide?
The InChIKey is JGODYHFQHIEKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O2/c1-4-21(30)29(12-24-28-23)15-6-5-14-9-20(25-19(14)10-15)22-17-11-16(31-13(2)3)7-8-18(17)26-27-22/h5-6,9-10,13,16,25H,4,7-8,11-12H2,1-3H3,(H,26,27).
What are the key properties of N-(azidomethyl)-N-[2-(5-propan-2-yloxy-4,5,6,7-tetrahydro-1H-indazol-3-yl)-1H-indol-6-yl]propanamide?
N-(azidomethyl)-N-[2-(5-propan-2-yloxy-4,5,6,7-tetrahydro-1H-indazol-3-yl)-1H-indol-6-yl]propanamide has a molecular weight of 421.51 g/mol, XLogP of 4.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azidomethyl)-N-[2-(5-propan-2-yloxy-4,5,6,7-tetrahydro-1H-indazol-3-yl)-1H-indol-6-yl]propanamide is sourced from PubChem (CID 137142865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).