benzyl N-[(1R,3S)-3-[ethyl-(5-fluoro-1H-indole-2-carbonyl)amino]cyclohexyl]carbamate

C25H28FN3O3 — CID 155602379

IUPACbenzyl N-[(1R,3S)-3-[ethyl-(5-fluoro-1H-indole-2-carbonyl)amino]cyclohexyl]carbamate
SMILESCCN(C(=O)c1cc2cc(F)ccc2[nH]1)[C@H]1CCC[C@@H](NC(=O)OCc2ccccc2)C1
InChIInChI=1S/C25H28FN3O3/c1-2-29(24(30)23-14-18-13-19(26)11-12-22(18)28-23)21-10-6-9-20(15-21)27-25(31)32-16-17-7-4-3-5-8-17/h3-5,7-8,11-14,20-21,28H,2,6,9-10,15-16H2,1H3,(H,27,31)/t20-,21+/m1/s1
InChIKeyGDBMJOZRFAQFGR-RTWAWAEBSA-N
MW437.52 g/mol
LogP5.01
Rot. Bonds6

About benzyl N-[(1R,3S)-3-[ethyl-(5-fluoro-1H-indole-2-carbonyl)amino]cyclohexyl]carbamate

benzyl N-[(1R,3S)-3-[ethyl-(5-fluoro-1H-indole-2-carbonyl)amino]cyclohexyl]carbamate (PubChem CID 155602379) has the molecular formula C25H28FN3O3 and a molecular weight of 437.52 g/mol. Its IUPAC name is benzyl N-[(1R,3S)-3-[ethyl-(5-fluoro-1H-indole-2-carbonyl)amino]cyclohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1R,3S)-3-[ethyl-(5-fluoro-1H-indole-2-carbonyl)amino]cyclohexyl]carbamate
PubChem CID155602379
Molecular FormulaC25H28FN3O3
Molecular Weight437.52 g/mol
Exact Mass437.21
IUPAC Namebenzyl N-[(1R,3S)-3-[ethyl-(5-fluoro-1H-indole-2-carbonyl)amino]cyclohexyl]carbamate
SMILESCCN(C(=O)c1cc2cc(F)ccc2[nH]1)[C@H]1CCC[C@@H](NC(=O)OCc2ccccc2)C1
InChIInChI=1S/C25H28FN3O3/c1-2-29(24(30)23-14-18-13-19(26)11-12-22(18)28-23)21-10-6-9-20(15-21)27-25(31)32-16-17-7-4-3-5-8-17/h3-5,7-8,11-14,20-21,28H,2,6,9-10,15-16H2,1H3,(H,27,31)/t20-,21+/m1/s1
InChIKeyGDBMJOZRFAQFGR-RTWAWAEBSA-N
XLogP5.01
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.52
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(1R,3S)-3-[ethyl(1H-indole-2-carbonyl)amino]cyclohexyl]carbamate
CID 135170778
N-ethyl-N-[(1S)-3-[(3-fluorophenyl)methylamino]cyclohexyl]-1H-indole-2-carboxamide
CID 135171023
N-[3-[benzyl(methyl)amino]cyclohexyl]-N-ethyl-1H-indole-2-carboxamide
CID 135171015
N-[(1S,3R)-3-[(4-amino-3-methylphenyl)methylamino]cyclohexyl]-N-ethyl-1H-indole-2-carboxamide
CID 135171020
N-ethyl-N-[(1S,3R)-3-(pyridin-3-ylmethylamino)cyclohexyl]-1H-indole-2-carboxamide
CID 155076755
benzyl N-(3-methylcyclohexyl)carbamate
CID 67989254
benzyl N-cyclobutylcarbamate;carbonic acid
CID 66730699
cis-methyl (1S,3R)-3-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 124632395
benzyl N-(3-hydroxycyclohexyl)carbamate
CID 14476840
N-[(5S)-5-(benzylamino)oxan-3-yl]-N-ethyl-1H-indole-2-carboxamide
CID 135171025
N-[3-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]cyclohexyl]-N-ethyl-1H-indole-2-carboxamide
CID 155076790
methyl-[3-(phenylmethoxycarbonylamino)cyclobutyl]carbamic acid
CID 156506450

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1R,3S)-3-[ethyl-(5-fluoro-1H-indole-2-carbonyl)amino]cyclohexyl]carbamate?
The IUPAC name of benzyl N-[(1R,3S)-3-[ethyl-(5-fluoro-1H-indole-2-carbonyl)amino]cyclohexyl]carbamate (CID 155602379) is benzyl N-[(1R,3S)-3-[ethyl-(5-fluoro-1H-indole-2-carbonyl)amino]cyclohexyl]carbamate.
What is the SMILES notation for benzyl N-[(1R,3S)-3-[ethyl-(5-fluoro-1H-indole-2-carbonyl)amino]cyclohexyl]carbamate?
The canonical SMILES for benzyl N-[(1R,3S)-3-[ethyl-(5-fluoro-1H-indole-2-carbonyl)amino]cyclohexyl]carbamate is CCN(C(=O)c1cc2cc(F)ccc2[nH]1)[C@H]1CCC[C@@H](NC(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl N-[(1R,3S)-3-[ethyl-(5-fluoro-1H-indole-2-carbonyl)amino]cyclohexyl]carbamate?
The InChIKey is GDBMJOZRFAQFGR-RTWAWAEBSA-N. The full InChI is InChI=1S/C25H28FN3O3/c1-2-29(24(30)23-14-18-13-19(26)11-12-22(18)28-23)21-10-6-9-20(15-21)27-25(31)32-16-17-7-4-3-5-8-17/h3-5,7-8,11-14,20-21,28H,2,6,9-10,15-16H2,1H3,(H,27,31)/t20-,21+/m1/s1.
What are the key properties of benzyl N-[(1R,3S)-3-[ethyl-(5-fluoro-1H-indole-2-carbonyl)amino]cyclohexyl]carbamate?
benzyl N-[(1R,3S)-3-[ethyl-(5-fluoro-1H-indole-2-carbonyl)amino]cyclohexyl]carbamate has a molecular weight of 437.52 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1R,3S)-3-[ethyl-(5-fluoro-1H-indole-2-carbonyl)amino]cyclohexyl]carbamate is sourced from PubChem (CID 155602379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).