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

C27H27ClFN3O2 — CID 69194065

IUPACN-[(2S)-3-(3-chlorophenyl)-1-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)N[C@@H](Cc2cccc(Cl)c2)C(=O)NCCN2CCc3cc(F)ccc32)c1
InChIInChI=1S/C27H27ClFN3O2/c1-18-4-2-6-21(14-18)26(33)31-24(16-19-5-3-7-22(28)15-19)27(34)30-11-13-32-12-10-20-17-23(29)8-9-25(20)32/h2-9,14-15,17,24H,10-13,16H2,1H3,(H,30,34)(H,31,33)/t24-/m0/s1
InChIKeyIFLGYFHWMWNBJW-DEOSSOPVSA-N
MW479.98 g/mol
LogP4.31
Rot. Bonds8

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

N-[(2S)-3-(3-chlorophenyl)-1-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide (PubChem CID 69194065) has the molecular formula C27H27ClFN3O2 and a molecular weight of 479.98 g/mol. Its IUPAC name is N-[(2S)-3-(3-chlorophenyl)-1-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(2S)-3-(3-chlorophenyl)-1-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide
PubChem CID69194065
Molecular FormulaC27H27ClFN3O2
Molecular Weight479.98 g/mol
Exact Mass479.18
IUPAC NameN-[(2S)-3-(3-chlorophenyl)-1-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)N[C@@H](Cc2cccc(Cl)c2)C(=O)NCCN2CCc3cc(F)ccc32)c1
InChIInChI=1S/C27H27ClFN3O2/c1-18-4-2-6-21(14-18)26(33)31-24(16-19-5-3-7-22(28)15-19)27(34)30-11-13-32-12-10-20-17-23(29)8-9-25(20)32/h2-9,14-15,17,24H,10-13,16H2,1H3,(H,30,34)(H,31,33)/t24-/m0/s1
InChIKeyIFLGYFHWMWNBJW-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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Related Compounds

N-[(2S)-3-(4-chlorophenyl)-1-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide
CID 69194741
N-[1-[[4-(carbamoylamino)-1-(5-fluoro-2,3-dihydroindol-1-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-methylbenzamide
CID 69194005
N-[2-(2,3-dihydroindol-1-yl)ethyl]-3-fluorobenzamide
CID 112501997
(2S)-2-amino-N-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethyl]-4,4-dimethylpentanamide
CID 86596746
1-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethyl]-3-phenylurea
CID 10171756
N-[(2S)-1-[(3-chlorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 7478462
N-[1-(2,4-dichloroanilino)-1-oxo-3-phenylpropan-2-yl]-3-fluorobenzamide
CID 42725617
N-[2-(2,3-dihydroindol-1-yl)ethyl]-2-methyl-3-phenylpropanamide
CID 110353132
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-methylbenzamide
CID 42266695
N-[(2S)-1-[[(2S)-1-cyano-3-(5-fluoro-2,3-dihydroindol-1-yl)propan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-3-methoxybenzamide
CID 69195734
N-[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 7478806
N-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide
CID 59402204

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(3-chlorophenyl)-1-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide?
The IUPAC name of N-[(2S)-3-(3-chlorophenyl)-1-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide (CID 69194065) is N-[(2S)-3-(3-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-(3-chlorophenyl)-1-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide?
The canonical SMILES for N-[(2S)-3-(3-chlorophenyl)-1-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide is Cc1cccc(C(=O)N[C@@H](Cc2cccc(Cl)c2)C(=O)NCCN2CCc3cc(F)ccc32)c1.
What is the InChIKey of N-[(2S)-3-(3-chlorophenyl)-1-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide?
The InChIKey is IFLGYFHWMWNBJW-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H27ClFN3O2/c1-18-4-2-6-21(14-18)26(33)31-24(16-19-5-3-7-22(28)15-19)27(34)30-11-13-32-12-10-20-17-23(29)8-9-25(20)32/h2-9,14-15,17,24H,10-13,16H2,1H3,(H,30,34)(H,31,33)/t24-/m0/s1.
What are the key properties of N-[(2S)-3-(3-chlorophenyl)-1-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide?
N-[(2S)-3-(3-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-(3-chlorophenyl)-1-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide is sourced from PubChem (CID 69194065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).