5-[5-(cyclohexylmethyl)-3-pyridinyl]-3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-indol-2-yl]-1H-indazole

C40H42FN5 — CID 145248168

IUPAC5-[5-(cyclohexylmethyl)-3-pyridinyl]-3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-indol-2-yl]-1H-indazole
SMILESFc1cc(CCCN2CCCC2)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CC7CCCCC7)c6)cc45)cc23)c1
InChIInChI=1S/C40H42FN5/c41-33-21-28(10-7-17-46-15-4-5-16-46)19-31(22-33)34-11-6-12-37-35(34)24-39(43-37)40-36-23-30(13-14-38(36)44-45-40)32-20-29(25-42-26-32)18-27-8-2-1-3-9-27/h6,11-14,19-27,43H,1-5,7-10,15-18H2,(H,44,45)
InChIKeyJHAJVSJPRDMSOE-UHFFFAOYSA-N
MW611.81 g/mol
LogP9.73
Rot. Bonds9

About 5-[5-(cyclohexylmethyl)-3-pyridinyl]-3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-indol-2-yl]-1H-indazole

5-[5-(cyclohexylmethyl)-3-pyridinyl]-3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-indol-2-yl]-1H-indazole (PubChem CID 145248168) has the molecular formula C40H42FN5 and a molecular weight of 611.81 g/mol. Its IUPAC name is 5-[5-(cyclohexylmethyl)-3-pyridinyl]-3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-indol-2-yl]-1H-indazole.

Molecular Properties

Compound Name5-[5-(cyclohexylmethyl)-3-pyridinyl]-3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-indol-2-yl]-1H-indazole
PubChem CID145248168
Molecular FormulaC40H42FN5
Molecular Weight611.81 g/mol
Exact Mass611.34
IUPAC Name5-[5-(cyclohexylmethyl)-3-pyridinyl]-3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-indol-2-yl]-1H-indazole
SMILESFc1cc(CCCN2CCCC2)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CC7CCCCC7)c6)cc45)cc23)c1
InChIInChI=1S/C40H42FN5/c41-33-21-28(10-7-17-46-15-4-5-16-46)19-31(22-33)34-11-6-12-37-35(34)24-39(43-37)40-36-23-30(13-14-38(36)44-45-40)32-20-29(25-42-26-32)18-27-8-2-1-3-9-27/h6,11-14,19-27,43H,1-5,7-10,15-18H2,(H,44,45)
InChIKeyJHAJVSJPRDMSOE-UHFFFAOYSA-N
XLogP9.73
TPSA60.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.81
LogP ≤ 59.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[5-(3-{5-[(4-fluoropiperidin-1-yl)methyl]-1H-indol-2-yl}-1H-indazol-6-yl)-1H-1,2,3-triazol-4-yl]methanamine
CID 135438541
4-({2-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]-1H-indol-5-yl}methyl)morpholine
CID 135559059
4-({2-[6-(1-methyl-1H-pyrazol-4-yl)-1H-indazol-3-yl]-1H-indol-5-yl}methyl)morpholine
CID 135559060
4-({2-[6-(1H-pyrazol-5-yl)-1H-indazol-3-yl]-1H-indol-5-yl}methyl)morpholine
CID 135559061
4-{3-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-1H-indazol-6-yl}-1,2-thiazole
CID 135559062
3-[5-(Piperidin-1-ylmethyl)-1h-indol-2-yl]-6-(1h-1,2,3-triazol-1-yl)-1h-indazole
CID 135559064
3-[5-(Piperidin-1-ylmethyl)-1h-indol-2-yl]-6-(2h-1,2,3-triazol-2-yl)-1h-indazole
CID 135559067
6-Phenyl-3-[5-(piperidin-1-ylmethyl)-1h-indol-2-yl]-1h-indazole
CID 135559068
N-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]-6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]pyridin-3-amine
CID 142509033
5-fluoro-3-[3-[4-[4-fluoro-2-(1H-pyrazol-4-yl)phenyl]piperazin-1-yl]propyl]-1H-indole
CID 155552188
N-[(2S)-2-amino-3-phenylpropyl]-5-(3-methyl-1H-indazol-5-yl)pyridin-3-amine
CID 23647013
6-(5-methyl-1H-1,2,3-triazol-1-yl)-3-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-1H-indazole
CID 135559065

Frequently Asked Questions

What is the IUPAC name of 5-[5-(cyclohexylmethyl)-3-pyridinyl]-3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-indol-2-yl]-1H-indazole?
The IUPAC name of 5-[5-(cyclohexylmethyl)-3-pyridinyl]-3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-indol-2-yl]-1H-indazole (CID 145248168) is 5-[5-(cyclohexylmethyl)-3-pyridinyl]-3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-indol-2-yl]-1H-indazole.
What is the SMILES notation for 5-[5-(cyclohexylmethyl)-3-pyridinyl]-3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-indol-2-yl]-1H-indazole?
The canonical SMILES for 5-[5-(cyclohexylmethyl)-3-pyridinyl]-3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-indol-2-yl]-1H-indazole is Fc1cc(CCCN2CCCC2)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CC7CCCCC7)c6)cc45)cc23)c1.
What is the InChIKey of 5-[5-(cyclohexylmethyl)-3-pyridinyl]-3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-indol-2-yl]-1H-indazole?
The InChIKey is JHAJVSJPRDMSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42FN5/c41-33-21-28(10-7-17-46-15-4-5-16-46)19-31(22-33)34-11-6-12-37-35(34)24-39(43-37)40-36-23-30(13-14-38(36)44-45-40)32-20-29(25-42-26-32)18-27-8-2-1-3-9-27/h6,11-14,19-27,43H,1-5,7-10,15-18H2,(H,44,45).
What are the key properties of 5-[5-(cyclohexylmethyl)-3-pyridinyl]-3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-indol-2-yl]-1H-indazole?
5-[5-(cyclohexylmethyl)-3-pyridinyl]-3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-indol-2-yl]-1H-indazole has a molecular weight of 611.81 g/mol, XLogP of 9.73, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(cyclohexylmethyl)-3-pyridinyl]-3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-indol-2-yl]-1H-indazole is sourced from PubChem (CID 145248168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).