N-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine

C35H35FN6O — CID 137115871

IUPACN-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine
SMILESCCNCc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(OCCN7CCCC7)c6)cccc5[nH]4)c3c2)c1
InChIInChI=1S/C35H35FN6O/c1-2-37-20-23-14-26(22-38-21-23)24-8-9-33-31(17-24)35(41-40-33)34-19-30-29(6-5-7-32(30)39-34)25-15-27(36)18-28(16-25)43-13-12-42-10-3-4-11-42/h5-9,14-19,21-22,37,39H,2-4,10-13,20H2,1H3,(H,40,41)
InChIKeyBAGKHFRHUMNKFC-UHFFFAOYSA-N
MW574.70 g/mol
LogP7.16
Rot. Bonds10

About N-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine

N-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine (PubChem CID 137115871) has the molecular formula C35H35FN6O and a molecular weight of 574.70 g/mol. Its IUPAC name is N-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine
PubChem CID137115871
Molecular FormulaC35H35FN6O
Molecular Weight574.70 g/mol
Exact Mass574.29
IUPAC NameN-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine
SMILESCCNCc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(OCCN7CCCC7)c6)cccc5[nH]4)c3c2)c1
InChIInChI=1S/C35H35FN6O/c1-2-37-20-23-14-26(22-38-21-23)24-8-9-33-31(17-24)35(41-40-33)34-19-30-29(6-5-7-32(30)39-34)25-15-27(36)18-28(16-25)43-13-12-42-10-3-4-11-42/h5-9,14-19,21-22,37,39H,2-4,10-13,20H2,1H3,(H,40,41)
InChIKeyBAGKHFRHUMNKFC-UHFFFAOYSA-N
XLogP7.16
TPSA81.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.70
LogP ≤ 57.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine?
The IUPAC name of N-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine (CID 137115871) is N-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine.
What is the SMILES notation for N-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine?
The canonical SMILES for N-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine is CCNCc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(OCCN7CCCC7)c6)cccc5[nH]4)c3c2)c1.
What is the InChIKey of N-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine?
The InChIKey is BAGKHFRHUMNKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35FN6O/c1-2-37-20-23-14-26(22-38-21-23)24-8-9-33-31(17-24)35(41-40-33)34-19-30-29(6-5-7-32(30)39-34)25-15-27(36)18-28(16-25)43-13-12-42-10-3-4-11-42/h5-9,14-19,21-22,37,39H,2-4,10-13,20H2,1H3,(H,40,41).
What are the key properties of N-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine?
N-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine has a molecular weight of 574.70 g/mol, XLogP of 7.16, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine is sourced from PubChem (CID 137115871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).