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

C39H33FN6O2 — CID 137115790

IUPACN-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide
SMILESO=C(Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(OCCN7CCCC7)c6)cccc5[nH]4)c3c2)c1)c1ccccc1
InChIInChI=1S/C39H33FN6O2/c40-29-17-27(19-31(21-29)48-16-15-46-13-4-5-14-46)32-9-6-10-35-33(32)22-37(43-35)38-34-20-26(11-12-36(34)44-45-38)28-18-30(24-41-23-28)42-39(47)25-7-2-1-3-8-25/h1-3,6-12,17-24,43H,4-5,13-16H2,(H,42,47)(H,44,45)
InChIKeyXAAPIUKAXMPMHD-UHFFFAOYSA-N
MW636.73 g/mol
LogP8.31
Rot. Bonds9

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

N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide (PubChem CID 137115790) has the molecular formula C39H33FN6O2 and a molecular weight of 636.73 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]benzamide.

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]benzamide
PubChem CID137115790
Molecular FormulaC39H33FN6O2
Molecular Weight636.73 g/mol
Exact Mass636.26
IUPAC NameN-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide
SMILESO=C(Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(OCCN7CCCC7)c6)cccc5[nH]4)c3c2)c1)c1ccccc1
InChIInChI=1S/C39H33FN6O2/c40-29-17-27(19-31(21-29)48-16-15-46-13-4-5-14-46)32-9-6-10-35-33(32)22-37(43-35)38-34-20-26(11-12-36(34)44-45-38)28-18-30(24-41-23-28)42-39(47)25-7-2-1-3-8-25/h1-3,6-12,17-24,43H,4-5,13-16H2,(H,42,47)(H,44,45)
InChIKeyXAAPIUKAXMPMHD-UHFFFAOYSA-N
XLogP8.31
TPSA98.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.73
LogP ≤ 58.31
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]benzamide?
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]benzamide (CID 137115790) is N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide.
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]benzamide?
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]benzamide is O=C(Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(OCCN7CCCC7)c6)cccc5[nH]4)c3c2)c1)c1ccccc1.
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]benzamide?
The InChIKey is XAAPIUKAXMPMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33FN6O2/c40-29-17-27(19-31(21-29)48-16-15-46-13-4-5-14-46)32-9-6-10-35-33(32)22-37(43-35)38-34-20-26(11-12-36(34)44-45-38)28-18-30(24-41-23-28)42-39(47)25-7-2-1-3-8-25/h1-3,6-12,17-24,43H,4-5,13-16H2,(H,42,47)(H,44,45).
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]benzamide?
N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide has a molecular weight of 636.73 g/mol, XLogP of 8.31, 9 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]benzamide is sourced from PubChem (CID 137115790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).