N-[(2S)-1-(cyclopropylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-fluorobenzamide

C21H20FN3O2 — CID 110286344

IUPACN-[(2S)-1-(cyclopropylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-fluorobenzamide
SMILESO=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC1CC1)c1ccc(F)cc1
InChIInChI=1S/C21H20FN3O2/c22-15-7-5-13(6-8-15)20(26)25-19(21(27)24-16-9-10-16)11-14-12-23-18-4-2-1-3-17(14)18/h1-8,12,16,19,23H,9-11H2,(H,24,27)(H,25,26)/t19-/m0/s1
InChIKeyNEJOTYNGXIKUCQ-IBGZPJMESA-N
MW365.41 g/mol
LogP2.93
Rot. Bonds6

About N-[(2S)-1-(cyclopropylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-fluorobenzamide

N-[(2S)-1-(cyclopropylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-fluorobenzamide (PubChem CID 110286344) has the molecular formula C21H20FN3O2 and a molecular weight of 365.41 g/mol. Its IUPAC name is N-[(2S)-1-(cyclopropylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-(cyclopropylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-fluorobenzamide
PubChem CID110286344
Molecular FormulaC21H20FN3O2
Molecular Weight365.41 g/mol
Exact Mass365.15
IUPAC NameN-[(2S)-1-(cyclopropylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-fluorobenzamide
SMILESO=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC1CC1)c1ccc(F)cc1
InChIInChI=1S/C21H20FN3O2/c22-15-7-5-13(6-8-15)20(26)25-19(21(27)24-16-9-10-16)11-14-12-23-18-4-2-1-3-17(14)18/h1-8,12,16,19,23H,9-11H2,(H,24,27)(H,25,26)/t19-/m0/s1
InChIKeyNEJOTYNGXIKUCQ-IBGZPJMESA-N
XLogP2.93
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2S)-1-(cyclohexylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-fluorobenzamide
CID 26001788
4-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylmethylamino)propan-2-yl]benzamide
CID 25352827
2-(benzylcarbamoylamino)-N-cyclopropyl-3-(1H-indol-3-yl)propanamide
CID 110625943
N-[(2S)-1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-fluorobenzamide
CID 41322114
N-[(2S)-3-(1H-indol-3-yl)-1-[(4-methylcyclohexyl)amino]-1-oxopropan-2-yl]-4-methylcyclohexane-1-carboxamide
CID 40637610
N-[1-(1H-indol-3-yl)-3-oxobutan-2-yl]benzamide
CID 59929836
benzyl N-[(2S)-1-(cyclopropylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 7997575
(2S)-2-(cyclopropylcarbamoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 61187372
4-chloro-N-[(2S)-1-[(2,5-dioxopyrrolidin-3-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide
CID 166356311
4-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-[3-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-1-yl]propan-2-yl]benzamide
CID 167875766
N-cyclohexyl-2-[(2,2-diphenylacetyl)amino]-3-(1H-indol-3-yl)propanamide
CID 3110641
benzyl N-[(2S)-1-(cyclopentylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 9209002

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(cyclopropylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-fluorobenzamide?
The IUPAC name of N-[(2S)-1-(cyclopropylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-fluorobenzamide (CID 110286344) is N-[(2S)-1-(cyclopropylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[(2S)-1-(cyclopropylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-fluorobenzamide?
The canonical SMILES for N-[(2S)-1-(cyclopropylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-fluorobenzamide is O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC1CC1)c1ccc(F)cc1.
What is the InChIKey of N-[(2S)-1-(cyclopropylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-fluorobenzamide?
The InChIKey is NEJOTYNGXIKUCQ-IBGZPJMESA-N. The full InChI is InChI=1S/C21H20FN3O2/c22-15-7-5-13(6-8-15)20(26)25-19(21(27)24-16-9-10-16)11-14-12-23-18-4-2-1-3-17(14)18/h1-8,12,16,19,23H,9-11H2,(H,24,27)(H,25,26)/t19-/m0/s1.
What are the key properties of N-[(2S)-1-(cyclopropylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-fluorobenzamide?
N-[(2S)-1-(cyclopropylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-fluorobenzamide has a molecular weight of 365.41 g/mol, XLogP of 2.93, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(cyclopropylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-fluorobenzamide is sourced from PubChem (CID 110286344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).