4-[5-fluoro-3-(pyrrolidin-1-ylmethyl)indol-1-yl]-N-[4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]benzamide

C36H36FN5O3 — CID 69332924

IUPAC4-[5-fluoro-3-(pyrrolidin-1-ylmethyl)indol-1-yl]-N-[4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]benzamide
SMILESCC(C)NC(=O)Nc1ccc(Oc2ccc(NC(=O)c3ccc(-n4cc(CN5CCCC5)c5cc(F)ccc54)cc3)cc2)cc1
InChIInChI=1S/C36H36FN5O3/c1-24(2)38-36(44)40-29-10-16-32(17-11-29)45-31-14-8-28(9-15-31)39-35(43)25-5-12-30(13-6-25)42-23-26(22-41-19-3-4-20-41)33-21-27(37)7-18-34(33)42/h5-18,21,23-24H,3-4,19-20,22H2,1-2H3,(H,39,43)(H2,38,40,44)
InChIKeyPEQWBROVOGZPQU-UHFFFAOYSA-N
MW605.71 g/mol
LogP7.94
Rot. Bonds9

About 4-[5-fluoro-3-(pyrrolidin-1-ylmethyl)indol-1-yl]-N-[4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]benzamide

4-[5-fluoro-3-(pyrrolidin-1-ylmethyl)indol-1-yl]-N-[4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]benzamide (PubChem CID 69332924) has the molecular formula C36H36FN5O3 and a molecular weight of 605.71 g/mol. Its IUPAC name is 4-[5-fluoro-3-(pyrrolidin-1-ylmethyl)indol-1-yl]-N-[4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]benzamide.

Molecular Properties

Compound Name4-[5-fluoro-3-(pyrrolidin-1-ylmethyl)indol-1-yl]-N-[4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]benzamide
PubChem CID69332924
Molecular FormulaC36H36FN5O3
Molecular Weight605.71 g/mol
Exact Mass605.28
IUPAC Name4-[5-fluoro-3-(pyrrolidin-1-ylmethyl)indol-1-yl]-N-[4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]benzamide
SMILESCC(C)NC(=O)Nc1ccc(Oc2ccc(NC(=O)c3ccc(-n4cc(CN5CCCC5)c5cc(F)ccc54)cc3)cc2)cc1
InChIInChI=1S/C36H36FN5O3/c1-24(2)38-36(44)40-29-10-16-32(17-11-29)45-31-14-8-28(9-15-31)39-35(43)25-5-12-30(13-6-25)42-23-26(22-41-19-3-4-20-41)33-21-27(37)7-18-34(33)42/h5-18,21,23-24H,3-4,19-20,22H2,1-2H3,(H,39,43)(H2,38,40,44)
InChIKeyPEQWBROVOGZPQU-UHFFFAOYSA-N
XLogP7.94
TPSA87.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.71
LogP ≤ 57.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-fluoro-3-(pyrrolidin-1-ylmethyl)indol-1-yl]-N-[4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]benzamide?
The IUPAC name of 4-[5-fluoro-3-(pyrrolidin-1-ylmethyl)indol-1-yl]-N-[4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]benzamide (CID 69332924) is 4-[5-fluoro-3-(pyrrolidin-1-ylmethyl)indol-1-yl]-N-[4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]benzamide.
What is the SMILES notation for 4-[5-fluoro-3-(pyrrolidin-1-ylmethyl)indol-1-yl]-N-[4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]benzamide?
The canonical SMILES for 4-[5-fluoro-3-(pyrrolidin-1-ylmethyl)indol-1-yl]-N-[4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]benzamide is CC(C)NC(=O)Nc1ccc(Oc2ccc(NC(=O)c3ccc(-n4cc(CN5CCCC5)c5cc(F)ccc54)cc3)cc2)cc1.
What is the InChIKey of 4-[5-fluoro-3-(pyrrolidin-1-ylmethyl)indol-1-yl]-N-[4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]benzamide?
The InChIKey is PEQWBROVOGZPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36FN5O3/c1-24(2)38-36(44)40-29-10-16-32(17-11-29)45-31-14-8-28(9-15-31)39-35(43)25-5-12-30(13-6-25)42-23-26(22-41-19-3-4-20-41)33-21-27(37)7-18-34(33)42/h5-18,21,23-24H,3-4,19-20,22H2,1-2H3,(H,39,43)(H2,38,40,44).
What are the key properties of 4-[5-fluoro-3-(pyrrolidin-1-ylmethyl)indol-1-yl]-N-[4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]benzamide?
4-[5-fluoro-3-(pyrrolidin-1-ylmethyl)indol-1-yl]-N-[4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]benzamide has a molecular weight of 605.71 g/mol, XLogP of 7.94, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-fluoro-3-(pyrrolidin-1-ylmethyl)indol-1-yl]-N-[4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]benzamide is sourced from PubChem (CID 69332924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).