3-[3-[3-(dimethylamino)propoxy]phenyl]-1H-indazole-5-carbonitrile;triphenylphosphane

C37H35N4OP — CID 160843518

IUPAC3-[3-[3-(dimethylamino)propoxy]phenyl]-1H-indazole-5-carbonitrile;triphenylphosphane
SMILESCN(C)CCCOc1cccc(-c2n[nH]c3ccc(C#N)cc23)c1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C19H20N4O.C18H15P/c1-23(2)9-4-10-24-16-6-3-5-15(12-16)19-17-11-14(13-20)7-8-18(17)21-22-19;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h3,5-8,11-12H,4,9-10H2,1-2H3,(H,21,22);1-15H
InChIKeySIIMHLGCUDHMRM-UHFFFAOYSA-N
MW582.69 g/mol
LogP6.88
Rot. Bonds9

About 3-[3-[3-(dimethylamino)propoxy]phenyl]-1H-indazole-5-carbonitrile;triphenylphosphane

3-[3-[3-(dimethylamino)propoxy]phenyl]-1H-indazole-5-carbonitrile;triphenylphosphane (PubChem CID 160843518) has the molecular formula C37H35N4OP and a molecular weight of 582.69 g/mol. Its IUPAC name is 3-[3-[3-(dimethylamino)propoxy]phenyl]-1H-indazole-5-carbonitrile;triphenylphosphane.

Molecular Properties

Compound Name3-[3-[3-(dimethylamino)propoxy]phenyl]-1H-indazole-5-carbonitrile;triphenylphosphane
PubChem CID160843518
Molecular FormulaC37H35N4OP
Molecular Weight582.69 g/mol
Exact Mass582.25
IUPAC Name3-[3-[3-(dimethylamino)propoxy]phenyl]-1H-indazole-5-carbonitrile;triphenylphosphane
SMILESCN(C)CCCOc1cccc(-c2n[nH]c3ccc(C#N)cc23)c1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C19H20N4O.C18H15P/c1-23(2)9-4-10-24-16-6-3-5-15(12-16)19-17-11-14(13-20)7-8-18(17)21-22-19;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h3,5-8,11-12H,4,9-10H2,1-2H3,(H,21,22);1-15H
InChIKeySIIMHLGCUDHMRM-UHFFFAOYSA-N
XLogP6.88
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.69
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-2-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenoxy]ethanamine
CID 22479784
N,N-dimethyl-3-(3-phenylphenoxy)propan-1-amine
CID 21281267
3-[3-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenoxy]-N,N-dimethylpropan-1-amine
CID 70167384
3-(2-methoxyphenyl)-1H-indazole-5-carbonitrile
CID 22480039
2-[3-[5-(3-aminopropoxy)-1H-indazol-3-yl]phenoxy]acetic acid
CID 165127497
3-[6-[2-(azepan-1-yl)ethoxy]naphthalen-2-yl]-1H-indazole-5-carbonitrile
CID 68907889
3-isoquinolin-3-yl-1H-indazole-5-carbonitrile
CID 68905728
N,N-dimethyl-2-(3-phenylphenoxy)ethanamine
CID 14105422
ethane;3-[3-[2-[ethyl(propyl)amino]ethoxy]phenyl]-1H-indazole-5-carboxamide
CID 143349905
3-[4-(2-morpholin-4-ylethoxy)phenyl]-1H-indazole-5-carbonitrile
CID 22480066
3-(6-methyl-1H-pyrazolo[4,3-c]pyridin-3-yl)benzonitrile
CID 123414151
N,N-dimethyl-8-(4-phenylphenoxy)octan-1-amine
CID 21281384

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(dimethylamino)propoxy]phenyl]-1H-indazole-5-carbonitrile;triphenylphosphane?
The IUPAC name of 3-[3-[3-(dimethylamino)propoxy]phenyl]-1H-indazole-5-carbonitrile;triphenylphosphane (CID 160843518) is 3-[3-[3-(dimethylamino)propoxy]phenyl]-1H-indazole-5-carbonitrile;triphenylphosphane.
What is the SMILES notation for 3-[3-[3-(dimethylamino)propoxy]phenyl]-1H-indazole-5-carbonitrile;triphenylphosphane?
The canonical SMILES for 3-[3-[3-(dimethylamino)propoxy]phenyl]-1H-indazole-5-carbonitrile;triphenylphosphane is CN(C)CCCOc1cccc(-c2n[nH]c3ccc(C#N)cc23)c1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 3-[3-[3-(dimethylamino)propoxy]phenyl]-1H-indazole-5-carbonitrile;triphenylphosphane?
The InChIKey is SIIMHLGCUDHMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O.C18H15P/c1-23(2)9-4-10-24-16-6-3-5-15(12-16)19-17-11-14(13-20)7-8-18(17)21-22-19;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h3,5-8,11-12H,4,9-10H2,1-2H3,(H,21,22);1-15H.
What are the key properties of 3-[3-[3-(dimethylamino)propoxy]phenyl]-1H-indazole-5-carbonitrile;triphenylphosphane?
3-[3-[3-(dimethylamino)propoxy]phenyl]-1H-indazole-5-carbonitrile;triphenylphosphane has a molecular weight of 582.69 g/mol, XLogP of 6.88, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(dimethylamino)propoxy]phenyl]-1H-indazole-5-carbonitrile;triphenylphosphane is sourced from PubChem (CID 160843518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).