tert-butyl N-[[(1R,2R,3R)-3-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)amino]methyl]-2-hydroxycyclopentyl]methyl]carbamate

C27H32FN3O4 — CID 175625984

IUPACtert-butyl N-[[(1R,2R,3R)-3-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)amino]methyl]-2-hydroxycyclopentyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H]1CC[C@H](CNC(=O)c2[nH]c3ccc(F)cc3c2-c2ccccc2)[C@H]1O
InChIInChI=1S/C27H32FN3O4/c1-27(2,3)35-26(34)30-15-18-10-9-17(24(18)32)14-29-25(33)23-22(16-7-5-4-6-8-16)20-13-19(28)11-12-21(20)31-23/h4-8,11-13,17-18,24,31-32H,9-10,14-15H2,1-3H3,(H,29,33)(H,30,34)/t17-,18-,24-/m1/s1
InChIKeyRCGNUMANLKWHCB-QZTZHPFYSA-N
MW481.57 g/mol
LogP4.62
Rot. Bonds6

About tert-butyl N-[[(1R,2R,3R)-3-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)amino]methyl]-2-hydroxycyclopentyl]methyl]carbamate

tert-butyl N-[[(1R,2R,3R)-3-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)amino]methyl]-2-hydroxycyclopentyl]methyl]carbamate (PubChem CID 175625984) has the molecular formula C27H32FN3O4 and a molecular weight of 481.57 g/mol. Its IUPAC name is tert-butyl N-[[(1R,2R,3R)-3-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)amino]methyl]-2-hydroxycyclopentyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(1R,2R,3R)-3-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)amino]methyl]-2-hydroxycyclopentyl]methyl]carbamate
PubChem CID175625984
Molecular FormulaC27H32FN3O4
Molecular Weight481.57 g/mol
Exact Mass481.24
IUPAC Nametert-butyl N-[[(1R,2R,3R)-3-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)amino]methyl]-2-hydroxycyclopentyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H]1CC[C@H](CNC(=O)c2[nH]c3ccc(F)cc3c2-c2ccccc2)[C@H]1O
InChIInChI=1S/C27H32FN3O4/c1-27(2,3)35-26(34)30-15-18-10-9-17(24(18)32)14-29-25(33)23-22(16-7-5-4-6-8-16)20-13-19(28)11-12-21(20)31-23/h4-8,11-13,17-18,24,31-32H,9-10,14-15H2,1-3H3,(H,29,33)(H,30,34)/t17-,18-,24-/m1/s1
InChIKeyRCGNUMANLKWHCB-QZTZHPFYSA-N
XLogP4.62
TPSA103.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 54.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[(3aR,6R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,2]oxazol-6-yl]methyl]-5-fluoro-3-phenyl-1H-indole-2-carboxamide
CID 175625980
5-fluoro-N-[(2-fluorophenyl)methyl]-3-phenyl-1H-indole-2-carboxamide
CID 21014382
N-[(5-bromo-2-fluorophenyl)methyl]-5-fluoro-3-phenyl-1H-indole-2-carboxamide
CID 21014528
5-fluoro-N-[(3-fluorophenyl)methyl]-3-phenyl-1H-indole-2-carboxamide
CID 21014400
N-[(2E)-2-ethenyl-4-(trifluoromethoxy)penta-2,4-dienyl]-5-fluoro-3-phenyl-1H-indole-2-carboxamide
CID 142237632
tert-butyl N-[(2S)-1-[[3-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
CID 166873095
tert-butyl N-[(4S)-5-[[3-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-2-hydroxy-4-methylpentyl]carbamate
CID 175625877
tert-butyl N-[[(3R,5S)-1-benzyl-5-[[[5-(4-fluorophenyl)-3-methyl-1H-indole-2-carbonyl]amino]methyl]pyrrolidin-3-yl]methyl]carbamate
CID 142426016
5-fluoro-3-phenyl-N-[[3-(trifluoromethoxy)phenyl]methyl]-1H-indole-2-carboxamide
CID 21014366
tert-butyl N-[(2S)-1-[[3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carbonyl]amino]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
CID 166873133
5-fluoro-N-[[3-(hydroxymethyl)-4,5-dimethoxyphenyl]methyl]-3-phenyl-1H-indole-2-carboxamide
CID 58125938
tert-butyl N-[(2S)-1-[[3-(4-cyanophenyl)-5-fluoro-1H-indole-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tri(propan-2-yl)silyloxypentan-2-yl]carbamate
CID 171762570

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(1R,2R,3R)-3-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)amino]methyl]-2-hydroxycyclopentyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(1R,2R,3R)-3-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)amino]methyl]-2-hydroxycyclopentyl]methyl]carbamate (CID 175625984) is tert-butyl N-[[(1R,2R,3R)-3-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)amino]methyl]-2-hydroxycyclopentyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(1R,2R,3R)-3-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)amino]methyl]-2-hydroxycyclopentyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(1R,2R,3R)-3-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)amino]methyl]-2-hydroxycyclopentyl]methyl]carbamate is CC(C)(C)OC(=O)NC[C@H]1CC[C@H](CNC(=O)c2[nH]c3ccc(F)cc3c2-c2ccccc2)[C@H]1O.
What is the InChIKey of tert-butyl N-[[(1R,2R,3R)-3-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)amino]methyl]-2-hydroxycyclopentyl]methyl]carbamate?
The InChIKey is RCGNUMANLKWHCB-QZTZHPFYSA-N. The full InChI is InChI=1S/C27H32FN3O4/c1-27(2,3)35-26(34)30-15-18-10-9-17(24(18)32)14-29-25(33)23-22(16-7-5-4-6-8-16)20-13-19(28)11-12-21(20)31-23/h4-8,11-13,17-18,24,31-32H,9-10,14-15H2,1-3H3,(H,29,33)(H,30,34)/t17-,18-,24-/m1/s1.
What are the key properties of tert-butyl N-[[(1R,2R,3R)-3-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)amino]methyl]-2-hydroxycyclopentyl]methyl]carbamate?
tert-butyl N-[[(1R,2R,3R)-3-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)amino]methyl]-2-hydroxycyclopentyl]methyl]carbamate has a molecular weight of 481.57 g/mol, XLogP of 4.62, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(1R,2R,3R)-3-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)amino]methyl]-2-hydroxycyclopentyl]methyl]carbamate is sourced from PubChem (CID 175625984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).