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

C38H38FN5O2 — CID 137310727

IUPAC5-(5-cyclohexyloxy-3-pyridinyl)-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazole
SMILESFc1cc(OCCN2CCCC2)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(OC7CCCCC7)c6)cc45)cc23)c1
InChIInChI=1S/C38H38FN5O2/c39-28-17-26(18-30(21-28)45-16-15-44-13-4-5-14-44)32-9-6-10-35-33(32)22-37(41-35)38-34-20-25(11-12-36(34)42-43-38)27-19-31(24-40-23-27)46-29-7-2-1-3-8-29/h6,9-12,17-24,29,41H,1-5,7-8,13-16H2,(H,42,43)
InChIKeyJBTXVNSHFZQRFI-UHFFFAOYSA-N
MW615.75 g/mol
LogP8.77
Rot. Bonds9

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

5-(5-cyclohexyloxy-3-pyridinyl)-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazole (PubChem CID 137310727) has the molecular formula C38H38FN5O2 and a molecular weight of 615.75 g/mol. Its IUPAC name is 5-(5-cyclohexyloxy-3-pyridinyl)-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazole.

Molecular Properties

Compound Name5-(5-cyclohexyloxy-3-pyridinyl)-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazole
PubChem CID137310727
Molecular FormulaC38H38FN5O2
Molecular Weight615.75 g/mol
Exact Mass615.30
IUPAC Name5-(5-cyclohexyloxy-3-pyridinyl)-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazole
SMILESFc1cc(OCCN2CCCC2)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(OC7CCCCC7)c6)cc45)cc23)c1
InChIInChI=1S/C38H38FN5O2/c39-28-17-26(18-30(21-28)45-16-15-44-13-4-5-14-44)32-9-6-10-35-33(32)22-37(41-35)38-34-20-25(11-12-36(34)42-43-38)27-19-31(24-40-23-27)46-29-7-2-1-3-8-29/h6,9-12,17-24,29,41H,1-5,7-8,13-16H2,(H,42,43)
InChIKeyJBTXVNSHFZQRFI-UHFFFAOYSA-N
XLogP8.77
TPSA79.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.75
LogP ≤ 58.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(5-cyclohexyloxy-3-pyridinyl)-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazole?
The IUPAC name of 5-(5-cyclohexyloxy-3-pyridinyl)-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazole (CID 137310727) is 5-(5-cyclohexyloxy-3-pyridinyl)-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazole.
What is the SMILES notation for 5-(5-cyclohexyloxy-3-pyridinyl)-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazole?
The canonical SMILES for 5-(5-cyclohexyloxy-3-pyridinyl)-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazole is Fc1cc(OCCN2CCCC2)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(OC7CCCCC7)c6)cc45)cc23)c1.
What is the InChIKey of 5-(5-cyclohexyloxy-3-pyridinyl)-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazole?
The InChIKey is JBTXVNSHFZQRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38FN5O2/c39-28-17-26(18-30(21-28)45-16-15-44-13-4-5-14-44)32-9-6-10-35-33(32)22-37(41-35)38-34-20-25(11-12-36(34)42-43-38)27-19-31(24-40-23-27)46-29-7-2-1-3-8-29/h6,9-12,17-24,29,41H,1-5,7-8,13-16H2,(H,42,43).
What are the key properties of 5-(5-cyclohexyloxy-3-pyridinyl)-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazole?
5-(5-cyclohexyloxy-3-pyridinyl)-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazole has a molecular weight of 615.75 g/mol, XLogP of 8.77, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-cyclohexyloxy-3-pyridinyl)-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazole is sourced from PubChem (CID 137310727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).