propan-2-yl N-[(3S)-3-[(4-methylphenyl)methyl]-2-oxo-1H-indol-3-yl]-N-(propan-2-yloxycarbonylamino)carbamate

C24H29N3O5 — CID 101490760

IUPACpropan-2-yl N-[(3S)-3-[(4-methylphenyl)methyl]-2-oxo-1H-indol-3-yl]-N-(propan-2-yloxycarbonylamino)carbamate
SMILESCc1ccc(C[C@@]2(N(NC(=O)OC(C)C)C(=O)OC(C)C)C(=O)Nc3ccccc32)cc1
InChIInChI=1S/C24H29N3O5/c1-15(2)31-22(29)26-27(23(30)32-16(3)4)24(14-18-12-10-17(5)11-13-18)19-8-6-7-9-20(19)25-21(24)28/h6-13,15-16H,14H2,1-5H3,(H,25,28)(H,26,29)/t24-/m0/s1
InChIKeySAYYMTOJZMCXNG-DEOSSOPVSA-N
MW439.51 g/mol
LogP4.28
Rot. Bonds5

About propan-2-yl N-[(3S)-3-[(4-methylphenyl)methyl]-2-oxo-1H-indol-3-yl]-N-(propan-2-yloxycarbonylamino)carbamate

propan-2-yl N-[(3S)-3-[(4-methylphenyl)methyl]-2-oxo-1H-indol-3-yl]-N-(propan-2-yloxycarbonylamino)carbamate (PubChem CID 101490760) has the molecular formula C24H29N3O5 and a molecular weight of 439.51 g/mol. Its IUPAC name is propan-2-yl N-[(3S)-3-[(4-methylphenyl)methyl]-2-oxo-1H-indol-3-yl]-N-(propan-2-yloxycarbonylamino)carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[(3S)-3-[(4-methylphenyl)methyl]-2-oxo-1H-indol-3-yl]-N-(propan-2-yloxycarbonylamino)carbamate
PubChem CID101490760
Molecular FormulaC24H29N3O5
Molecular Weight439.51 g/mol
Exact Mass439.21
IUPAC Namepropan-2-yl N-[(3S)-3-[(4-methylphenyl)methyl]-2-oxo-1H-indol-3-yl]-N-(propan-2-yloxycarbonylamino)carbamate
SMILESCc1ccc(C[C@@]2(N(NC(=O)OC(C)C)C(=O)OC(C)C)C(=O)Nc3ccccc32)cc1
InChIInChI=1S/C24H29N3O5/c1-15(2)31-22(29)26-27(23(30)32-16(3)4)24(14-18-12-10-17(5)11-13-18)19-8-6-7-9-20(19)25-21(24)28/h6-13,15-16H,14H2,1-5H3,(H,25,28)(H,26,29)/t24-/m0/s1
InChIKeySAYYMTOJZMCXNG-DEOSSOPVSA-N
XLogP4.28
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(2-methoxyphenyl)methyl]-2-oxo-1H-indol-3-yl]-N-(propan-2-yloxycarbonylamino)carbamate
CID 101490764
propan-2-yl N-[3-(3-methylbut-2-enyl)-2-oxo-1H-indol-3-yl]-N-(propan-2-yloxycarbonylamino)carbamate
CID 44556761
propan-2-yl N-(3-benzyl-5-methoxy-2-oxo-1H-indol-3-yl)-N-(propan-2-yloxycarbonylamino)carbamate
CID 102301096
3-methyl-3-[(4-methylphenyl)methyl]-1H-indol-2-one
CID 126469346
(3R)-3-anilino-3-[(4-methylphenyl)methyl]-1H-indol-2-one
CID 132839196
dipropan-2-yl 2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
CID 3282502
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(2-oxo-3-phenylmethoxy-1H-indol-3-yl)carbamate
CID 135027349
(3R)-3-benzyl-3-hydroxy-1H-indol-2-one
CID 139192718
ethyl (2R)-2-acetyloxy-2-[(3R)-3-[(4-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]acetate
CID 56837652
2-[3-[(4-methylphenyl)carbamoylamino]-2-oxo-1H-indol-3-yl]acetic acid
CID 22013003
propan-2-yl N-formyl-N-[(4-methylphenyl)methyl]carbamate
CID 142928968
tert-butyl 3-benzyl-3-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-2-oxoindole-1-carboxylate
CID 44557496

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[(3S)-3-[(4-methylphenyl)methyl]-2-oxo-1H-indol-3-yl]-N-(propan-2-yloxycarbonylamino)carbamate?
The IUPAC name of propan-2-yl N-[(3S)-3-[(4-methylphenyl)methyl]-2-oxo-1H-indol-3-yl]-N-(propan-2-yloxycarbonylamino)carbamate (CID 101490760) is propan-2-yl N-[(3S)-3-[(4-methylphenyl)methyl]-2-oxo-1H-indol-3-yl]-N-(propan-2-yloxycarbonylamino)carbamate.
What is the SMILES notation for propan-2-yl N-[(3S)-3-[(4-methylphenyl)methyl]-2-oxo-1H-indol-3-yl]-N-(propan-2-yloxycarbonylamino)carbamate?
The canonical SMILES for propan-2-yl N-[(3S)-3-[(4-methylphenyl)methyl]-2-oxo-1H-indol-3-yl]-N-(propan-2-yloxycarbonylamino)carbamate is Cc1ccc(C[C@@]2(N(NC(=O)OC(C)C)C(=O)OC(C)C)C(=O)Nc3ccccc32)cc1.
What is the InChIKey of propan-2-yl N-[(3S)-3-[(4-methylphenyl)methyl]-2-oxo-1H-indol-3-yl]-N-(propan-2-yloxycarbonylamino)carbamate?
The InChIKey is SAYYMTOJZMCXNG-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H29N3O5/c1-15(2)31-22(29)26-27(23(30)32-16(3)4)24(14-18-12-10-17(5)11-13-18)19-8-6-7-9-20(19)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-[(4-methylphenyl)methyl]-2-oxo-1H-indol-3-yl]-N-(propan-2-yloxycarbonylamino)carbamate?
propan-2-yl N-[(3S)-3-[(4-methylphenyl)methyl]-2-oxo-1H-indol-3-yl]-N-(propan-2-yloxycarbonylamino)carbamate has a molecular weight of 439.51 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[(3S)-3-[(4-methylphenyl)methyl]-2-oxo-1H-indol-3-yl]-N-(propan-2-yloxycarbonylamino)carbamate is sourced from PubChem (CID 101490760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).