benzyl N-[(2S)-1-[(3-fluorophenyl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate

C27H26FN3O3 — CID 24546888

IUPACbenzyl N-[(2S)-1-[(3-fluorophenyl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
SMILESCN(Cc1cccc(F)c1)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1
InChIInChI=1S/C27H26FN3O3/c1-31(17-20-10-7-11-22(28)14-20)26(32)25(15-21-16-29-24-13-6-5-12-23(21)24)30-27(33)34-18-19-8-3-2-4-9-19/h2-14,16,25,29H,15,17-18H2,1H3,(H,30,33)/t25-/m0/s1
InChIKeyAIDLCOHKKCMAPZ-VWLOTQADSA-N
MW459.52 g/mol
LogP4.80
Rot. Bonds8

About benzyl N-[(2S)-1-[(3-fluorophenyl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[(3-fluorophenyl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 24546888) has the molecular formula C27H26FN3O3 and a molecular weight of 459.52 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[(3-fluorophenyl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[(3-fluorophenyl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
PubChem CID24546888
Molecular FormulaC27H26FN3O3
Molecular Weight459.52 g/mol
Exact Mass459.20
IUPAC Namebenzyl N-[(2S)-1-[(3-fluorophenyl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
SMILESCN(Cc1cccc(F)c1)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1
InChIInChI=1S/C27H26FN3O3/c1-31(17-20-10-7-11-22(28)14-20)26(32)25(15-21-16-29-24-13-6-5-12-23(21)24)30-27(33)34-18-19-8-3-2-4-9-19/h2-14,16,25,29H,15,17-18H2,1H3,(H,30,33)/t25-/m0/s1
InChIKeyAIDLCOHKKCMAPZ-VWLOTQADSA-N
XLogP4.80
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze benzyl N-[(2S)-1-[(3-fluorophenyl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-[(2S)-1-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 24547965
benzyl N-[(2S)-3-(1H-indol-3-yl)-1-[(4-methoxyphenyl)methyl-methylamino]-1-oxopropan-2-yl]carbamate
CID 24547191
benzyl N-[1-(3-fluoroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 42910074
3-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309421
(2S)-3-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 94021235
benzyl N-[3-(1H-indol-3-yl)-1-[2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethylamino]-1-oxopropan-2-yl]carbamate
CID 67400051
benzyl N-[(2R)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamate
CID 40987693
2-acetamido-N-benzyl-3-(1H-indol-3-yl)-N-methylpropanamide
CID 10736544
(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 6923352
benzyl N-[(2S)-1-[[2-[(dimethylamino)methyl]phenyl]methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 24550315
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 14160293
benzyl 3-(1H-indol-3-yl)-2-(thiophen-3-ylmethoxycarbonylamino)propanoate
CID 6734109

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[(3-fluorophenyl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[(3-fluorophenyl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate (CID 24546888) is benzyl N-[(2S)-1-[(3-fluorophenyl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[(3-fluorophenyl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[(3-fluorophenyl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate is CN(Cc1cccc(F)c1)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-[(3-fluorophenyl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?
The InChIKey is AIDLCOHKKCMAPZ-VWLOTQADSA-N. The full InChI is InChI=1S/C27H26FN3O3/c1-31(17-20-10-7-11-22(28)14-20)26(32)25(15-21-16-29-24-13-6-5-12-23(21)24)30-27(33)34-18-19-8-3-2-4-9-19/h2-14,16,25,29H,15,17-18H2,1H3,(H,30,33)/t25-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[(3-fluorophenyl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-1-[(3-fluorophenyl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 459.52 g/mol, XLogP of 4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[(3-fluorophenyl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 24546888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).