benzyl N-[(2S)-1-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C26H28FN3O3 — CID 51951166

IUPACbenzyl N-[(2S)-1-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CC=C(c2c[nH]c3cc(F)ccc23)CC1
InChIInChI=1S/C26H28FN3O3/c1-17(2)24(29-26(32)33-16-18-6-4-3-5-7-18)25(31)30-12-10-19(11-13-30)22-15-28-23-14-20(27)8-9-21(22)23/h3-10,14-15,17,24,28H,11-13,16H2,1-2H3,(H,29,32)/t24-/m0/s1
InChIKeyUAVXBLAVZQJLCX-DEOSSOPVSA-N
MW449.53 g/mol
LogP4.87
Rot. Bonds6

About benzyl N-[(2S)-1-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-1-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 51951166) has the molecular formula C26H28FN3O3 and a molecular weight of 449.53 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID51951166
Molecular FormulaC26H28FN3O3
Molecular Weight449.53 g/mol
Exact Mass449.21
IUPAC Namebenzyl N-[(2S)-1-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CC=C(c2c[nH]c3cc(F)ccc23)CC1
InChIInChI=1S/C26H28FN3O3/c1-17(2)24(29-26(32)33-16-18-6-4-3-5-7-18)25(31)30-12-10-19(11-13-30)22-15-28-23-14-20(27)8-9-21(22)23/h3-10,14-15,17,24,28H,11-13,16H2,1-2H3,(H,29,32)/t24-/m0/s1
InChIKeyUAVXBLAVZQJLCX-DEOSSOPVSA-N
XLogP4.87
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 51951166) is benzyl N-[(2S)-1-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CC=C(c2c[nH]c3cc(F)ccc23)CC1.
What is the InChIKey of benzyl N-[(2S)-1-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is UAVXBLAVZQJLCX-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H28FN3O3/c1-17(2)24(29-26(32)33-16-18-6-4-3-5-7-18)25(31)30-12-10-19(11-13-30)22-15-28-23-14-20(27)8-9-21(22)23/h3-10,14-15,17,24,28H,11-13,16H2,1-2H3,(H,29,32)/t24-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
benzyl N-[(2S)-1-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 449.53 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 51951166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).