N-[(2S)-3-(4-chlorophenyl)-1-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide

C27H27ClFN3O2 — CID 69194741

IUPACN-[(2S)-3-(4-chlorophenyl)-1-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)NCCN2CCc3cc(F)ccc32)c1
InChIInChI=1S/C27H27ClFN3O2/c1-18-3-2-4-21(15-18)26(33)31-24(16-19-5-7-22(28)8-6-19)27(34)30-12-14-32-13-11-20-17-23(29)9-10-25(20)32/h2-10,15,17,24H,11-14,16H2,1H3,(H,30,34)(H,31,33)/t24-/m0/s1
InChIKeyACNAMPBWPRXOKX-DEOSSOPVSA-N
MW479.98 g/mol
LogP4.31
Rot. Bonds8

About N-[(2S)-3-(4-chlorophenyl)-1-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide

N-[(2S)-3-(4-chlorophenyl)-1-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide (PubChem CID 69194741) has the molecular formula C27H27ClFN3O2 and a molecular weight of 479.98 g/mol. Its IUPAC name is N-[(2S)-3-(4-chlorophenyl)-1-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(2S)-3-(4-chlorophenyl)-1-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide
PubChem CID69194741
Molecular FormulaC27H27ClFN3O2
Molecular Weight479.98 g/mol
Exact Mass479.18
IUPAC NameN-[(2S)-3-(4-chlorophenyl)-1-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)NCCN2CCc3cc(F)ccc32)c1
InChIInChI=1S/C27H27ClFN3O2/c1-18-3-2-4-21(15-18)26(33)31-24(16-19-5-7-22(28)8-6-19)27(34)30-12-14-32-13-11-20-17-23(29)9-10-25(20)32/h2-10,15,17,24H,11-14,16H2,1H3,(H,30,34)(H,31,33)/t24-/m0/s1
InChIKeyACNAMPBWPRXOKX-DEOSSOPVSA-N
XLogP4.31
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.98
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(4-chlorophenyl)-1-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide?
The IUPAC name of N-[(2S)-3-(4-chlorophenyl)-1-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide (CID 69194741) is N-[(2S)-3-(4-chlorophenyl)-1-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide.
What is the SMILES notation for N-[(2S)-3-(4-chlorophenyl)-1-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide?
The canonical SMILES for N-[(2S)-3-(4-chlorophenyl)-1-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide is Cc1cccc(C(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)NCCN2CCc3cc(F)ccc32)c1.
What is the InChIKey of N-[(2S)-3-(4-chlorophenyl)-1-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide?
The InChIKey is ACNAMPBWPRXOKX-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H27ClFN3O2/c1-18-3-2-4-21(15-18)26(33)31-24(16-19-5-7-22(28)8-6-19)27(34)30-12-14-32-13-11-20-17-23(29)9-10-25(20)32/h2-10,15,17,24H,11-14,16H2,1H3,(H,30,34)(H,31,33)/t24-/m0/s1.
What are the key properties of N-[(2S)-3-(4-chlorophenyl)-1-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide?
N-[(2S)-3-(4-chlorophenyl)-1-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide has a molecular weight of 479.98 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(4-chlorophenyl)-1-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide is sourced from PubChem (CID 69194741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).