propan-2-yl N-(3-benzyl-5-methoxy-2-oxo-1H-indol-3-yl)-N-(propan-2-yloxycarbonylamino)carbamate

C24H29N3O6 — CID 102301096

IUPACpropan-2-yl N-(3-benzyl-5-methoxy-2-oxo-1H-indol-3-yl)-N-(propan-2-yloxycarbonylamino)carbamate
SMILESCOc1ccc2c(c1)C(Cc1ccccc1)(N(NC(=O)OC(C)C)C(=O)OC(C)C)C(=O)N2
InChIInChI=1S/C24H29N3O6/c1-15(2)32-22(29)26-27(23(30)33-16(3)4)24(14-17-9-7-6-8-10-17)19-13-18(31-5)11-12-20(19)25-21(24)28/h6-13,15-16H,14H2,1-5H3,(H,25,28)(H,26,29)
InChIKeyKJSCAAKSLLZTOP-UHFFFAOYSA-N
MW455.51 g/mol
LogP3.98
Rot. Bonds6

About propan-2-yl N-(3-benzyl-5-methoxy-2-oxo-1H-indol-3-yl)-N-(propan-2-yloxycarbonylamino)carbamate

propan-2-yl N-(3-benzyl-5-methoxy-2-oxo-1H-indol-3-yl)-N-(propan-2-yloxycarbonylamino)carbamate (PubChem CID 102301096) has the molecular formula C24H29N3O6 and a molecular weight of 455.51 g/mol. Its IUPAC name is propan-2-yl N-(3-benzyl-5-methoxy-2-oxo-1H-indol-3-yl)-N-(propan-2-yloxycarbonylamino)carbamate.

Molecular Properties

Compound Namepropan-2-yl N-(3-benzyl-5-methoxy-2-oxo-1H-indol-3-yl)-N-(propan-2-yloxycarbonylamino)carbamate
PubChem CID102301096
Molecular FormulaC24H29N3O6
Molecular Weight455.51 g/mol
Exact Mass455.21
IUPAC Namepropan-2-yl N-(3-benzyl-5-methoxy-2-oxo-1H-indol-3-yl)-N-(propan-2-yloxycarbonylamino)carbamate
SMILESCOc1ccc2c(c1)C(Cc1ccccc1)(N(NC(=O)OC(C)C)C(=O)OC(C)C)C(=O)N2
InChIInChI=1S/C24H29N3O6/c1-15(2)32-22(29)26-27(23(30)33-16(3)4)24(14-17-9-7-6-8-10-17)19-13-18(31-5)11-12-20(19)25-21(24)28/h6-13,15-16H,14H2,1-5H3,(H,25,28)(H,26,29)
InChIKeyKJSCAAKSLLZTOP-UHFFFAOYSA-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-[(3S)-3-[(2-methoxyphenyl)methyl]-2-oxo-1H-indol-3-yl]-N-(propan-2-yloxycarbonylamino)carbamate
CID 101490764
propan-2-yl N-[3-(2-methylpropyl)-2-oxo-1H-indol-3-yl]-N-(propan-2-yloxycarbonylamino)carbamate
CID 102301100
propan-2-yl N-[3-(3-methylbutyl)-2-oxo-1H-indol-3-yl]-N-(propan-2-yloxycarbonylamino)carbamate
CID 102301101
5-methoxy-2-oxo-N-(2-phenylethyl)spiro[1H-indole-3,3'-pyrrolidine]-1'-carboxamide
CID 53177112
5-methoxy-3,3-bis(4-sulfanyloxyphenyl)-1H-indol-2-one
CID 57033587
3-hydroxy-5-methoxy-3-(2-naphthalen-2-yl-2-oxoethyl)-1H-indol-2-one
CID 2976940
3-hydroxy-5-methoxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1H-indol-2-one
CID 3699611
propan-2-yl 4-benzyl-2-(4-methoxyphenyl)-5H-1,3-thiazole-4-carboxylate
CID 10248534
ethyl 5-methoxy-2-oxospiro[1H-indole-3,5'-4H-1,2-oxazole]-3'-carboxylate
CID 53301618
2-(5-methoxy-2-oxo-1,3-dihydroindol-3-yl)propanoic acid
CID 79730196
3,3-bis(2-hydroxy-5-propan-2-yloxyphenyl)-1H-indol-2-one
CID 90080203

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-(3-benzyl-5-methoxy-2-oxo-1H-indol-3-yl)-N-(propan-2-yloxycarbonylamino)carbamate?
The IUPAC name of propan-2-yl N-(3-benzyl-5-methoxy-2-oxo-1H-indol-3-yl)-N-(propan-2-yloxycarbonylamino)carbamate (CID 102301096) is propan-2-yl N-(3-benzyl-5-methoxy-2-oxo-1H-indol-3-yl)-N-(propan-2-yloxycarbonylamino)carbamate.
What is the SMILES notation for propan-2-yl N-(3-benzyl-5-methoxy-2-oxo-1H-indol-3-yl)-N-(propan-2-yloxycarbonylamino)carbamate?
The canonical SMILES for propan-2-yl N-(3-benzyl-5-methoxy-2-oxo-1H-indol-3-yl)-N-(propan-2-yloxycarbonylamino)carbamate is COc1ccc2c(c1)C(Cc1ccccc1)(N(NC(=O)OC(C)C)C(=O)OC(C)C)C(=O)N2.
What is the InChIKey of propan-2-yl N-(3-benzyl-5-methoxy-2-oxo-1H-indol-3-yl)-N-(propan-2-yloxycarbonylamino)carbamate?
The InChIKey is KJSCAAKSLLZTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O6/c1-15(2)32-22(29)26-27(23(30)33-16(3)4)24(14-17-9-7-6-8-10-17)19-13-18(31-5)11-12-20(19)25-21(24)28/h6-13,15-16H,14H2,1-5H3,(H,25,28)(H,26,29).
What are the key properties of propan-2-yl N-(3-benzyl-5-methoxy-2-oxo-1H-indol-3-yl)-N-(propan-2-yloxycarbonylamino)carbamate?
propan-2-yl N-(3-benzyl-5-methoxy-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-(3-benzyl-5-methoxy-2-oxo-1H-indol-3-yl)-N-(propan-2-yloxycarbonylamino)carbamate is sourced from PubChem (CID 102301096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).