3-chloro-5-fluoro-N-[(1R,3S)-3-(1H-indol-2-ylmethylamino)cyclopentyl]benzamide

C21H21ClFN3O — CID 169215528

IUPAC3-chloro-5-fluoro-N-[(1R,3S)-3-(1H-indol-2-ylmethylamino)cyclopentyl]benzamide
SMILESO=C(N[C@@H]1CC[C@H](NCc2cc3ccccc3[nH]2)C1)c1cc(F)cc(Cl)c1
InChIInChI=1S/C21H21ClFN3O/c22-15-7-14(8-16(23)10-15)21(27)26-18-6-5-17(11-18)24-12-19-9-13-3-1-2-4-20(13)25-19/h1-4,7-10,17-18,24-25H,5-6,11-12H2,(H,26,27)/t17-,18+/m0/s1
InChIKeyWVCZBDWOERNEOC-ZWKOTPCHSA-N
MW385.87 g/mol
LogP4.40
Rot. Bonds5

About 3-chloro-5-fluoro-N-[(1R,3S)-3-(1H-indol-2-ylmethylamino)cyclopentyl]benzamide

3-chloro-5-fluoro-N-[(1R,3S)-3-(1H-indol-2-ylmethylamino)cyclopentyl]benzamide (PubChem CID 169215528) has the molecular formula C21H21ClFN3O and a molecular weight of 385.87 g/mol. Its IUPAC name is 3-chloro-5-fluoro-N-[(1R,3S)-3-(1H-indol-2-ylmethylamino)cyclopentyl]benzamide.

Molecular Properties

Compound Name3-chloro-5-fluoro-N-[(1R,3S)-3-(1H-indol-2-ylmethylamino)cyclopentyl]benzamide
PubChem CID169215528
Molecular FormulaC21H21ClFN3O
Molecular Weight385.87 g/mol
Exact Mass385.14
IUPAC Name3-chloro-5-fluoro-N-[(1R,3S)-3-(1H-indol-2-ylmethylamino)cyclopentyl]benzamide
SMILESO=C(N[C@@H]1CC[C@H](NCc2cc3ccccc3[nH]2)C1)c1cc(F)cc(Cl)c1
InChIInChI=1S/C21H21ClFN3O/c22-15-7-14(8-16(23)10-15)21(27)26-18-6-5-17(11-18)24-12-19-9-13-3-1-2-4-20(13)25-19/h1-4,7-10,17-18,24-25H,5-6,11-12H2,(H,26,27)/t17-,18+/m0/s1
InChIKeyWVCZBDWOERNEOC-ZWKOTPCHSA-N
XLogP4.40
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.87
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-fluoro-N-[(1R,3S)-3-(1H-indol-2-ylmethylamino)cyclopentyl]benzamide?
The IUPAC name of 3-chloro-5-fluoro-N-[(1R,3S)-3-(1H-indol-2-ylmethylamino)cyclopentyl]benzamide (CID 169215528) is 3-chloro-5-fluoro-N-[(1R,3S)-3-(1H-indol-2-ylmethylamino)cyclopentyl]benzamide.
What is the SMILES notation for 3-chloro-5-fluoro-N-[(1R,3S)-3-(1H-indol-2-ylmethylamino)cyclopentyl]benzamide?
The canonical SMILES for 3-chloro-5-fluoro-N-[(1R,3S)-3-(1H-indol-2-ylmethylamino)cyclopentyl]benzamide is O=C(N[C@@H]1CC[C@H](NCc2cc3ccccc3[nH]2)C1)c1cc(F)cc(Cl)c1.
What is the InChIKey of 3-chloro-5-fluoro-N-[(1R,3S)-3-(1H-indol-2-ylmethylamino)cyclopentyl]benzamide?
The InChIKey is WVCZBDWOERNEOC-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H21ClFN3O/c22-15-7-14(8-16(23)10-15)21(27)26-18-6-5-17(11-18)24-12-19-9-13-3-1-2-4-20(13)25-19/h1-4,7-10,17-18,24-25H,5-6,11-12H2,(H,26,27)/t17-,18+/m0/s1.
What are the key properties of 3-chloro-5-fluoro-N-[(1R,3S)-3-(1H-indol-2-ylmethylamino)cyclopentyl]benzamide?
3-chloro-5-fluoro-N-[(1R,3S)-3-(1H-indol-2-ylmethylamino)cyclopentyl]benzamide has a molecular weight of 385.87 g/mol, XLogP of 4.40, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-fluoro-N-[(1R,3S)-3-(1H-indol-2-ylmethylamino)cyclopentyl]benzamide is sourced from PubChem (CID 169215528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).