4-[2-[[(1S,3R)-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]cyclohexyl]-ethylcarbamoyl]-1H-indol-6-yl]-N-ethyl-N-[(1S,3R)-3-[(3-fluorophenyl)methylamino]cyclohexyl]-1H-indole-2-carboxamide

C50H57FN6O2 — CID 155076899

IUPAC4-[2-[[(1S,3R)-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]cyclohexyl]-ethylcarbamoyl]-1H-indol-6-yl]-N-ethyl-N-[(1S,3R)-3-[(3-fluorophenyl)methylamino]cyclohexyl]-1H-indole-2-carboxamide
SMILESCCN(C(=O)c1cc2ccc(-c3cccc4[nH]c(C(=O)N(CC)[C@H]5CCC[C@@H](NCc6cccc(F)c6)C5)cc34)cc2[nH]1)[C@H]1CCC[C@@H](N[C@@H]2CCc3ccccc32)C1
InChIInChI=1S/C50H57FN6O2/c1-3-56(39-16-8-14-37(28-39)52-31-32-11-7-13-36(51)25-32)50(59)48-30-43-41(19-10-20-44(43)54-48)34-21-22-35-27-47(55-46(35)26-34)49(58)57(4-2)40-17-9-15-38(29-40)53-45-24-23-33-12-5-6-18-42(33)45/h5-7,10-13,18-22,25-27,30,37-40,45,52-55H,3-4,8-9,14-17,23-24,28-29,31H2,1-2H3/t37-,38-,39+,40+,45-/m1/s1
InChIKeyOWAQZVZOODAGKJ-ROEBLBFYSA-N
MW793.04 g/mol
LogP10.07
Rot. Bonds12

About 4-[2-[[(1S,3R)-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]cyclohexyl]-ethylcarbamoyl]-1H-indol-6-yl]-N-ethyl-N-[(1S,3R)-3-[(3-fluorophenyl)methylamino]cyclohexyl]-1H-indole-2-carboxamide

4-[2-[[(1S,3R)-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]cyclohexyl]-ethylcarbamoyl]-1H-indol-6-yl]-N-ethyl-N-[(1S,3R)-3-[(3-fluorophenyl)methylamino]cyclohexyl]-1H-indole-2-carboxamide (PubChem CID 155076899) has the molecular formula C50H57FN6O2 and a molecular weight of 793.04 g/mol. Its IUPAC name is 4-[2-[[(1S,3R)-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]cyclohexyl]-ethylcarbamoyl]-1H-indol-6-yl]-N-ethyl-N-[(1S,3R)-3-[(3-fluorophenyl)methylamino]cyclohexyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name4-[2-[[(1S,3R)-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]cyclohexyl]-ethylcarbamoyl]-1H-indol-6-yl]-N-ethyl-N-[(1S,3R)-3-[(3-fluorophenyl)methylamino]cyclohexyl]-1H-indole-2-carboxamide
PubChem CID155076899
Molecular FormulaC50H57FN6O2
Molecular Weight793.04 g/mol
Exact Mass792.45
IUPAC Name4-[2-[[(1S,3R)-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]cyclohexyl]-ethylcarbamoyl]-1H-indol-6-yl]-N-ethyl-N-[(1S,3R)-3-[(3-fluorophenyl)methylamino]cyclohexyl]-1H-indole-2-carboxamide
SMILESCCN(C(=O)c1cc2ccc(-c3cccc4[nH]c(C(=O)N(CC)[C@H]5CCC[C@@H](NCc6cccc(F)c6)C5)cc34)cc2[nH]1)[C@H]1CCC[C@@H](N[C@@H]2CCc3ccccc32)C1
InChIInChI=1S/C50H57FN6O2/c1-3-56(39-16-8-14-37(28-39)52-31-32-11-7-13-36(51)25-32)50(59)48-30-43-41(19-10-20-44(43)54-48)34-21-22-35-27-47(55-46(35)26-34)49(58)57(4-2)40-17-9-15-38(29-40)53-45-24-23-33-12-5-6-18-42(33)45/h5-7,10-13,18-22,25-27,30,37-40,45,52-55H,3-4,8-9,14-17,23-24,28-29,31H2,1-2H3/t37-,38-,39+,40+,45-/m1/s1
InChIKeyOWAQZVZOODAGKJ-ROEBLBFYSA-N
XLogP10.07
TPSA96.26 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.04
LogP ≤ 510.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 4-[2-[[(1S,3R)-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]cyclohexyl]-ethylcarbamoyl]-1H-indol-6-yl]-N-ethyl-N-[(1S,3R)-3-[(3-fluorophenyl)methylamino]cyclohexyl]-1H-indole-2-carboxamide with MolForge

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Related Compounds

N-ethyl-N-[(1S)-3-[(3-fluorophenyl)methylamino]cyclohexyl]-1H-indole-2-carboxamide
CID 135171023
N-[3-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]cyclohexyl]-N-ethyl-1H-indole-2-carboxamide
CID 155076790
N-[(5S)-5-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]oxan-3-yl]-N-ethyl-1H-indole-2-carboxamide
CID 166559351
N-[(3R)-3-(benzylamino)cyclohexyl]-N-ethyl-1H-indole-2-carboxamide;N-[(3R)-3-[benzyl(methyl)amino]cyclohexyl]-N-ethyl-1H-indole-2-carboxamide
CID 161347630
N-ethyl-N-[3-[[3-(trifluoromethoxy)phenyl]methylamino]cyclohexyl]-1H-indole-2-carboxamide
CID 135170971
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
N-ethyl-N-[(1S,3R)-3-[[3-(4-ethynylbenzoyl)phenyl]methylamino]cyclohexyl]-1H-indole-2-carboxamide
CID 135156924
N-ethyl-N-[(1S,3R)-3-[[4-(methyldiazenyl)phenyl]methylamino]cyclohexyl]-1H-indole-2-carboxamide
CID 170113162
N-ethyl-N-[(1S,3R)-3-[(3-methyl-1,2-oxazol-5-yl)methylamino]cyclohexyl]-1H-indole-2-carboxamide
CID 135170990
N-[3-[benzyl(methyl)amino]cyclohexyl]-N-ethyl-1H-indole-2-carboxamide
CID 135171015
N-[(1S,3R)-3-[[3-[2-(3-but-3-ynyldiaziridin-3-yl)ethoxy]phenyl]methylamino]cyclohexyl]-N-ethyl-1H-indole-2-carboxamide
CID 155077096

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(1S,3R)-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]cyclohexyl]-ethylcarbamoyl]-1H-indol-6-yl]-N-ethyl-N-[(1S,3R)-3-[(3-fluorophenyl)methylamino]cyclohexyl]-1H-indole-2-carboxamide?
The IUPAC name of 4-[2-[[(1S,3R)-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]cyclohexyl]-ethylcarbamoyl]-1H-indol-6-yl]-N-ethyl-N-[(1S,3R)-3-[(3-fluorophenyl)methylamino]cyclohexyl]-1H-indole-2-carboxamide (CID 155076899) is 4-[2-[[(1S,3R)-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]cyclohexyl]-ethylcarbamoyl]-1H-indol-6-yl]-N-ethyl-N-[(1S,3R)-3-[(3-fluorophenyl)methylamino]cyclohexyl]-1H-indole-2-carboxamide.
What is the SMILES notation for 4-[2-[[(1S,3R)-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]cyclohexyl]-ethylcarbamoyl]-1H-indol-6-yl]-N-ethyl-N-[(1S,3R)-3-[(3-fluorophenyl)methylamino]cyclohexyl]-1H-indole-2-carboxamide?
The canonical SMILES for 4-[2-[[(1S,3R)-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]cyclohexyl]-ethylcarbamoyl]-1H-indol-6-yl]-N-ethyl-N-[(1S,3R)-3-[(3-fluorophenyl)methylamino]cyclohexyl]-1H-indole-2-carboxamide is CCN(C(=O)c1cc2ccc(-c3cccc4[nH]c(C(=O)N(CC)[C@H]5CCC[C@@H](NCc6cccc(F)c6)C5)cc34)cc2[nH]1)[C@H]1CCC[C@@H](N[C@@H]2CCc3ccccc32)C1.
What is the InChIKey of 4-[2-[[(1S,3R)-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]cyclohexyl]-ethylcarbamoyl]-1H-indol-6-yl]-N-ethyl-N-[(1S,3R)-3-[(3-fluorophenyl)methylamino]cyclohexyl]-1H-indole-2-carboxamide?
The InChIKey is OWAQZVZOODAGKJ-ROEBLBFYSA-N. The full InChI is InChI=1S/C50H57FN6O2/c1-3-56(39-16-8-14-37(28-39)52-31-32-11-7-13-36(51)25-32)50(59)48-30-43-41(19-10-20-44(43)54-48)34-21-22-35-27-47(55-46(35)26-34)49(58)57(4-2)40-17-9-15-38(29-40)53-45-24-23-33-12-5-6-18-42(33)45/h5-7,10-13,18-22,25-27,30,37-40,45,52-55H,3-4,8-9,14-17,23-24,28-29,31H2,1-2H3/t37-,38-,39+,40+,45-/m1/s1.
What are the key properties of 4-[2-[[(1S,3R)-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]cyclohexyl]-ethylcarbamoyl]-1H-indol-6-yl]-N-ethyl-N-[(1S,3R)-3-[(3-fluorophenyl)methylamino]cyclohexyl]-1H-indole-2-carboxamide?
4-[2-[[(1S,3R)-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]cyclohexyl]-ethylcarbamoyl]-1H-indol-6-yl]-N-ethyl-N-[(1S,3R)-3-[(3-fluorophenyl)methylamino]cyclohexyl]-1H-indole-2-carboxamide has a molecular weight of 793.04 g/mol, XLogP of 10.07, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(1S,3R)-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]cyclohexyl]-ethylcarbamoyl]-1H-indol-6-yl]-N-ethyl-N-[(1S,3R)-3-[(3-fluorophenyl)methylamino]cyclohexyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 155076899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).