propan-2-yl N-[(3S)-3-[(2-methoxyphenyl)methyl]-2-oxo-1H-indol-3-yl]-N-(propan-2-yloxycarbonylamino)carbamate

C24H29N3O6 — CID 101490764

IUPACpropan-2-yl N-[(3S)-3-[(2-methoxyphenyl)methyl]-2-oxo-1H-indol-3-yl]-N-(propan-2-yloxycarbonylamino)carbamate
SMILESCOc1ccccc1C[C@@]1(N(NC(=O)OC(C)C)C(=O)OC(C)C)C(=O)Nc2ccccc21
InChIInChI=1S/C24H29N3O6/c1-15(2)32-22(29)26-27(23(30)33-16(3)4)24(14-17-10-6-9-13-20(17)31-5)18-11-7-8-12-19(18)25-21(24)28/h6-13,15-16H,14H2,1-5H3,(H,25,28)(H,26,29)/t24-/m0/s1
InChIKeyAMENSNJVDLFRPM-DEOSSOPVSA-N
MW455.51 g/mol
LogP3.98
Rot. Bonds6

About propan-2-yl N-[(3S)-3-[(2-methoxyphenyl)methyl]-2-oxo-1H-indol-3-yl]-N-(propan-2-yloxycarbonylamino)carbamate

propan-2-yl N-[(3S)-3-[(2-methoxyphenyl)methyl]-2-oxo-1H-indol-3-yl]-N-(propan-2-yloxycarbonylamino)carbamate (PubChem CID 101490764) has the molecular formula C24H29N3O6 and a molecular weight of 455.51 g/mol. Its IUPAC name is propan-2-yl N-[(3S)-3-[(2-methoxyphenyl)methyl]-2-oxo-1H-indol-3-yl]-N-(propan-2-yloxycarbonylamino)carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[(3S)-3-[(2-methoxyphenyl)methyl]-2-oxo-1H-indol-3-yl]-N-(propan-2-yloxycarbonylamino)carbamate
PubChem CID101490764
Molecular FormulaC24H29N3O6
Molecular Weight455.51 g/mol
Exact Mass455.21
IUPAC Namepropan-2-yl N-[(3S)-3-[(2-methoxyphenyl)methyl]-2-oxo-1H-indol-3-yl]-N-(propan-2-yloxycarbonylamino)carbamate
SMILESCOc1ccccc1C[C@@]1(N(NC(=O)OC(C)C)C(=O)OC(C)C)C(=O)Nc2ccccc21
InChIInChI=1S/C24H29N3O6/c1-15(2)32-22(29)26-27(23(30)33-16(3)4)24(14-17-10-6-9-13-20(17)31-5)18-11-7-8-12-19(18)25-21(24)28/h6-13,15-16H,14H2,1-5H3,(H,25,28)(H,26,29)/t24-/m0/s1
InChIKeyAMENSNJVDLFRPM-DEOSSOPVSA-N
XLogP3.98
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl N-[(3S)-3-[(4-methylphenyl)methyl]-2-oxo-1H-indol-3-yl]-N-(propan-2-yloxycarbonylamino)carbamate
CID 101490760
propan-2-yl N-(3-benzyl-5-methoxy-2-oxo-1H-indol-3-yl)-N-(propan-2-yloxycarbonylamino)carbamate
CID 102301096
(3R)-3-hydroxy-3-(2-methoxyphenyl)-1H-indol-2-one
CID 7333204
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(2-oxo-3-phenylmethoxy-1H-indol-3-yl)carbamate
CID 135027349
N-[(2-methoxyphenyl)methyl]-3,3-dimethyl-2-oxo-1H-indole-5-sulfonamide
CID 20921805
propan-2-yl N-(2-methoxyphenyl)carbamate
CID 5047637
(1S,3R,3aR,6aR)-1-[(1S)-1-hydroxyethyl]-5-[(2-methoxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 163080796
dipropan-2-yl 2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
CID 3282502
methyl 1-[(2-methoxyphenyl)methyl]cyclopropane-1-carboxylate
CID 116929879
methyl 2-[1-(2-methoxyphenyl)propan-2-yl-methylamino]-2-oxoacetate
CID 112617368
3-[(2-methoxyphenyl)methyl-propan-2-ylamino]propanoic acid
CID 60833930
3-(2-methoxyphenyl)-3-(2-methylprop-2-enyl)-1H-indol-2-one
CID 166807949

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[(3S)-3-[(2-methoxyphenyl)methyl]-2-oxo-1H-indol-3-yl]-N-(propan-2-yloxycarbonylamino)carbamate?
The IUPAC name of propan-2-yl N-[(3S)-3-[(2-methoxyphenyl)methyl]-2-oxo-1H-indol-3-yl]-N-(propan-2-yloxycarbonylamino)carbamate (CID 101490764) is propan-2-yl N-[(3S)-3-[(2-methoxyphenyl)methyl]-2-oxo-1H-indol-3-yl]-N-(propan-2-yloxycarbonylamino)carbamate.
What is the SMILES notation for propan-2-yl N-[(3S)-3-[(2-methoxyphenyl)methyl]-2-oxo-1H-indol-3-yl]-N-(propan-2-yloxycarbonylamino)carbamate?
The canonical SMILES for propan-2-yl N-[(3S)-3-[(2-methoxyphenyl)methyl]-2-oxo-1H-indol-3-yl]-N-(propan-2-yloxycarbonylamino)carbamate is COc1ccccc1C[C@@]1(N(NC(=O)OC(C)C)C(=O)OC(C)C)C(=O)Nc2ccccc21.
What is the InChIKey of propan-2-yl N-[(3S)-3-[(2-methoxyphenyl)methyl]-2-oxo-1H-indol-3-yl]-N-(propan-2-yloxycarbonylamino)carbamate?
The InChIKey is AMENSNJVDLFRPM-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H29N3O6/c1-15(2)32-22(29)26-27(23(30)33-16(3)4)24(14-17-10-6-9-13-20(17)31-5)18-11-7-8-12-19(18)25-21(24)28/h6-13,15-16H,14H2,1-5H3,(H,25,28)(H,26,29)/t24-/m0/s1.
What are the key properties of propan-2-yl N-[(3S)-3-[(2-methoxyphenyl)methyl]-2-oxo-1H-indol-3-yl]-N-(propan-2-yloxycarbonylamino)carbamate?
propan-2-yl N-[(3S)-3-[(2-methoxyphenyl)methyl]-2-oxo-1H-indol-3-yl]-N-(propan-2-yloxycarbonylamino)carbamate has a molecular weight of 455.51 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[(3S)-3-[(2-methoxyphenyl)methyl]-2-oxo-1H-indol-3-yl]-N-(propan-2-yloxycarbonylamino)carbamate is sourced from PubChem (CID 101490764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).