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

C36H36FN5O3 — CID 69332171

IUPACN-[3-fluoro-4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]-4-[3-(pyrrolidin-1-ylmethyl)indol-1-yl]benzamide
SMILESCC(C)NC(=O)Nc1ccc(Oc2ccc(NC(=O)c3ccc(-n4cc(CN5CCCC5)c5ccccc54)cc3)cc2F)cc1
InChIInChI=1S/C36H36FN5O3/c1-24(2)38-36(44)40-27-11-16-30(17-12-27)45-34-18-13-28(21-32(34)37)39-35(43)25-9-14-29(15-10-25)42-23-26(22-41-19-5-6-20-41)31-7-3-4-8-33(31)42/h3-4,7-18,21,23-24H,5-6,19-20,22H2,1-2H3,(H,39,43)(H2,38,40,44)
InChIKeyKTCCZIUBAXWGRQ-UHFFFAOYSA-N
MW605.71 g/mol
LogP7.94
Rot. Bonds9

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

N-[3-fluoro-4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]-4-[3-(pyrrolidin-1-ylmethyl)indol-1-yl]benzamide (PubChem CID 69332171) has the molecular formula C36H36FN5O3 and a molecular weight of 605.71 g/mol. Its IUPAC name is N-[3-fluoro-4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]-4-[3-(pyrrolidin-1-ylmethyl)indol-1-yl]benzamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]-4-[3-(pyrrolidin-1-ylmethyl)indol-1-yl]benzamide
PubChem CID69332171
Molecular FormulaC36H36FN5O3
Molecular Weight605.71 g/mol
Exact Mass605.28
IUPAC NameN-[3-fluoro-4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]-4-[3-(pyrrolidin-1-ylmethyl)indol-1-yl]benzamide
SMILESCC(C)NC(=O)Nc1ccc(Oc2ccc(NC(=O)c3ccc(-n4cc(CN5CCCC5)c5ccccc54)cc3)cc2F)cc1
InChIInChI=1S/C36H36FN5O3/c1-24(2)38-36(44)40-27-11-16-30(17-12-27)45-34-18-13-28(21-32(34)37)39-35(43)25-9-14-29(15-10-25)42-23-26(22-41-19-5-6-20-41)31-7-3-4-8-33(31)42/h3-4,7-18,21,23-24H,5-6,19-20,22H2,1-2H3,(H,39,43)(H2,38,40,44)
InChIKeyKTCCZIUBAXWGRQ-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 N-[3-fluoro-4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]-4-[3-(pyrrolidin-1-ylmethyl)indol-1-yl]benzamide?
The IUPAC name of N-[3-fluoro-4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]-4-[3-(pyrrolidin-1-ylmethyl)indol-1-yl]benzamide (CID 69332171) is N-[3-fluoro-4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]-4-[3-(pyrrolidin-1-ylmethyl)indol-1-yl]benzamide.
What is the SMILES notation for N-[3-fluoro-4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]-4-[3-(pyrrolidin-1-ylmethyl)indol-1-yl]benzamide?
The canonical SMILES for N-[3-fluoro-4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]-4-[3-(pyrrolidin-1-ylmethyl)indol-1-yl]benzamide is CC(C)NC(=O)Nc1ccc(Oc2ccc(NC(=O)c3ccc(-n4cc(CN5CCCC5)c5ccccc54)cc3)cc2F)cc1.
What is the InChIKey of N-[3-fluoro-4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]-4-[3-(pyrrolidin-1-ylmethyl)indol-1-yl]benzamide?
The InChIKey is KTCCZIUBAXWGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36FN5O3/c1-24(2)38-36(44)40-27-11-16-30(17-12-27)45-34-18-13-28(21-32(34)37)39-35(43)25-9-14-29(15-10-25)42-23-26(22-41-19-5-6-20-41)31-7-3-4-8-33(31)42/h3-4,7-18,21,23-24H,5-6,19-20,22H2,1-2H3,(H,39,43)(H2,38,40,44).
What are the key properties of N-[3-fluoro-4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]-4-[3-(pyrrolidin-1-ylmethyl)indol-1-yl]benzamide?
N-[3-fluoro-4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]-4-[3-(pyrrolidin-1-ylmethyl)indol-1-yl]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 N-[3-fluoro-4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]-4-[3-(pyrrolidin-1-ylmethyl)indol-1-yl]benzamide is sourced from PubChem (CID 69332171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).