[(1R)-1-amino-2-(1-benzylindol-2-yl)ethyl] formate;tert-butyl N-[(2R)-1-(1-benzylindol-2-yl)propan-2-yl]carbamate;carbon dioxide;hydrochloride

C42H47ClN4O6 — CID 161450327

IUPAC[(1R)-1-amino-2-(1-benzylindol-2-yl)ethyl] formate;tert-butyl N-[(2R)-1-(1-benzylindol-2-yl)propan-2-yl]carbamate;carbon dioxide;hydrochloride
SMILESC[C@H](Cc1cc2ccccc2n1Cc1ccccc1)NC(=O)OC(C)(C)C.Cl.N[C@@H](Cc1cc2ccccc2n1Cc1ccccc1)OC=O.O=C=O
InChIInChI=1S/C23H28N2O2.C18H18N2O2.CO2.ClH/c1-17(24-22(26)27-23(2,3)4)14-20-15-19-12-8-9-13-21(19)25(20)16-18-10-6-5-7-11-18;19-18(22-13-21)11-16-10-15-8-4-5-9-17(15)20(16)12-14-6-2-1-3-7-14;2-1-3;/h5-13,15,17H,14,16H2,1-4H3,(H,24,26);1-10,13,18H,11-12,19H2;;1H/t17-;18-;;/m11../s1
InChIKeyHDPGKRUZAGUHIW-DHDIEUSNSA-N
MW739.31 g/mol
LogP7.67
Rot. Bonds11

About [(1R)-1-amino-2-(1-benzylindol-2-yl)ethyl] formate;tert-butyl N-[(2R)-1-(1-benzylindol-2-yl)propan-2-yl]carbamate;carbon dioxide;hydrochloride

[(1R)-1-amino-2-(1-benzylindol-2-yl)ethyl] formate;tert-butyl N-[(2R)-1-(1-benzylindol-2-yl)propan-2-yl]carbamate;carbon dioxide;hydrochloride (PubChem CID 161450327) has the molecular formula C42H47ClN4O6 and a molecular weight of 739.31 g/mol. Its IUPAC name is [(1R)-1-amino-2-(1-benzylindol-2-yl)ethyl] formate;tert-butyl N-[(2R)-1-(1-benzylindol-2-yl)propan-2-yl]carbamate;carbon dioxide;hydrochloride.

Molecular Properties

Compound Name[(1R)-1-amino-2-(1-benzylindol-2-yl)ethyl] formate;tert-butyl N-[(2R)-1-(1-benzylindol-2-yl)propan-2-yl]carbamate;carbon dioxide;hydrochloride
PubChem CID161450327
Molecular FormulaC42H47ClN4O6
Molecular Weight739.31 g/mol
Exact Mass738.32
IUPAC Name[(1R)-1-amino-2-(1-benzylindol-2-yl)ethyl] formate;tert-butyl N-[(2R)-1-(1-benzylindol-2-yl)propan-2-yl]carbamate;carbon dioxide;hydrochloride
SMILESC[C@H](Cc1cc2ccccc2n1Cc1ccccc1)NC(=O)OC(C)(C)C.Cl.N[C@@H](Cc1cc2ccccc2n1Cc1ccccc1)OC=O.O=C=O
InChIInChI=1S/C23H28N2O2.C18H18N2O2.CO2.ClH/c1-17(24-22(26)27-23(2,3)4)14-20-15-19-12-8-9-13-21(19)25(20)16-18-10-6-5-7-11-18;19-18(22-13-21)11-16-10-15-8-4-5-9-17(15)20(16)12-14-6-2-1-3-7-14;2-1-3;/h5-13,15,17H,14,16H2,1-4H3,(H,24,26);1-10,13,18H,11-12,19H2;;1H/t17-;18-;;/m11../s1
InChIKeyHDPGKRUZAGUHIW-DHDIEUSNSA-N
XLogP7.67
TPSA134.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.31
LogP ≤ 57.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(1R)-1-amino-2-(1-benzylindol-2-yl)ethyl] formate;tert-butyl N-[(2R)-1-(1-benzylindol-2-yl)propan-2-yl]carbamate;carbon dioxide;hydrochloride 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

methyl 2-(1-benzylindol-2-yl)acetate
CID 165356079
tert-butyl N-[(2S)-5-phenylpentan-2-yl]carbamate
CID 174720496
tert-butyl N-[1-[[3-(difluoromethyl)phenyl]methylamino]propan-2-yl]carbamate
CID 107247607
benzyl N-[(2S)-1-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]propan-2-yl]carbamate
CID 58748895
tert-butyl N-[1-(1-benzyl-5-methylbenzimidazol-2-yl)-2-methylpropyl]carbamate
CID 66886965
tert-butyl (3S)-3-[[(2S)-2-[(1-benzylindole-2-carbonyl)amino]propanoyl]amino]-N-carbamoyl-4-oxobutanehydrazonate
CID 86584000
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(1-phenylpropan-2-ylamino)propan-2-yl]carbamate
CID 148813145
tert-butyl N-[1-(benzylamino)-3-phenylpropan-2-yl]carbamate
CID 3449857
1-benzyl-N-(1-hydroxypropan-2-yl)indole-2-carboxamide
CID 78888011
tert-butyl N-[(2R)-1-(1-carbamoylindol-3-yl)propan-2-yl]carbamate
CID 56984917
tert-butyl N-[(2S)-1-(1-benzylpyrazol-3-yl)oxypropan-2-yl]carbamate
CID 141339263
tert-butyl N-[1-[(1-methylbenzimidazol-2-yl)methylamino]propan-2-yl]carbamate
CID 107247403

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-amino-2-(1-benzylindol-2-yl)ethyl] formate;tert-butyl N-[(2R)-1-(1-benzylindol-2-yl)propan-2-yl]carbamate;carbon dioxide;hydrochloride?
The IUPAC name of [(1R)-1-amino-2-(1-benzylindol-2-yl)ethyl] formate;tert-butyl N-[(2R)-1-(1-benzylindol-2-yl)propan-2-yl]carbamate;carbon dioxide;hydrochloride (CID 161450327) is [(1R)-1-amino-2-(1-benzylindol-2-yl)ethyl] formate;tert-butyl N-[(2R)-1-(1-benzylindol-2-yl)propan-2-yl]carbamate;carbon dioxide;hydrochloride.
What is the SMILES notation for [(1R)-1-amino-2-(1-benzylindol-2-yl)ethyl] formate;tert-butyl N-[(2R)-1-(1-benzylindol-2-yl)propan-2-yl]carbamate;carbon dioxide;hydrochloride?
The canonical SMILES for [(1R)-1-amino-2-(1-benzylindol-2-yl)ethyl] formate;tert-butyl N-[(2R)-1-(1-benzylindol-2-yl)propan-2-yl]carbamate;carbon dioxide;hydrochloride is C[C@H](Cc1cc2ccccc2n1Cc1ccccc1)NC(=O)OC(C)(C)C.Cl.N[C@@H](Cc1cc2ccccc2n1Cc1ccccc1)OC=O.O=C=O.
What is the InChIKey of [(1R)-1-amino-2-(1-benzylindol-2-yl)ethyl] formate;tert-butyl N-[(2R)-1-(1-benzylindol-2-yl)propan-2-yl]carbamate;carbon dioxide;hydrochloride?
The InChIKey is HDPGKRUZAGUHIW-DHDIEUSNSA-N. The full InChI is InChI=1S/C23H28N2O2.C18H18N2O2.CO2.ClH/c1-17(24-22(26)27-23(2,3)4)14-20-15-19-12-8-9-13-21(19)25(20)16-18-10-6-5-7-11-18;19-18(22-13-21)11-16-10-15-8-4-5-9-17(15)20(16)12-14-6-2-1-3-7-14;2-1-3;/h5-13,15,17H,14,16H2,1-4H3,(H,24,26);1-10,13,18H,11-12,19H2;;1H/t17-;18-;;/m11../s1.
What are the key properties of [(1R)-1-amino-2-(1-benzylindol-2-yl)ethyl] formate;tert-butyl N-[(2R)-1-(1-benzylindol-2-yl)propan-2-yl]carbamate;carbon dioxide;hydrochloride?
[(1R)-1-amino-2-(1-benzylindol-2-yl)ethyl] formate;tert-butyl N-[(2R)-1-(1-benzylindol-2-yl)propan-2-yl]carbamate;carbon dioxide;hydrochloride has a molecular weight of 739.31 g/mol, XLogP of 7.67, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-amino-2-(1-benzylindol-2-yl)ethyl] formate;tert-butyl N-[(2R)-1-(1-benzylindol-2-yl)propan-2-yl]carbamate;carbon dioxide;hydrochloride is sourced from PubChem (CID 161450327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).