propan-2-yl N-[3-(3-methylbut-2-enyl)-2-oxo-1H-indol-3-yl]-N-(propan-2-yloxycarbonylamino)carbamate

C21H29N3O5 — CID 44556761

IUPACpropan-2-yl N-[3-(3-methylbut-2-enyl)-2-oxo-1H-indol-3-yl]-N-(propan-2-yloxycarbonylamino)carbamate
SMILESCC(C)=CCC1(N(NC(=O)OC(C)C)C(=O)OC(C)C)C(=O)Nc2ccccc21
InChIInChI=1S/C21H29N3O5/c1-13(2)11-12-21(16-9-7-8-10-17(16)22-18(21)25)24(20(27)29-15(5)6)23-19(26)28-14(3)4/h7-11,14-15H,12H2,1-6H3,(H,22,25)(H,23,26)
InChIKeyGHFPCPJRWXCDPK-UHFFFAOYSA-N
MW403.48 g/mol
LogP4.09
Rot. Bonds5

About propan-2-yl N-[3-(3-methylbut-2-enyl)-2-oxo-1H-indol-3-yl]-N-(propan-2-yloxycarbonylamino)carbamate

propan-2-yl N-[3-(3-methylbut-2-enyl)-2-oxo-1H-indol-3-yl]-N-(propan-2-yloxycarbonylamino)carbamate (PubChem CID 44556761) has the molecular formula C21H29N3O5 and a molecular weight of 403.48 g/mol. Its IUPAC name is propan-2-yl N-[3-(3-methylbut-2-enyl)-2-oxo-1H-indol-3-yl]-N-(propan-2-yloxycarbonylamino)carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[3-(3-methylbut-2-enyl)-2-oxo-1H-indol-3-yl]-N-(propan-2-yloxycarbonylamino)carbamate
PubChem CID44556761
Molecular FormulaC21H29N3O5
Molecular Weight403.48 g/mol
Exact Mass403.21
IUPAC Namepropan-2-yl N-[3-(3-methylbut-2-enyl)-2-oxo-1H-indol-3-yl]-N-(propan-2-yloxycarbonylamino)carbamate
SMILESCC(C)=CCC1(N(NC(=O)OC(C)C)C(=O)OC(C)C)C(=O)Nc2ccccc21
InChIInChI=1S/C21H29N3O5/c1-13(2)11-12-21(16-9-7-8-10-17(16)22-18(21)25)24(20(27)29-15(5)6)23-19(26)28-14(3)4/h7-11,14-15H,12H2,1-6H3,(H,22,25)(H,23,26)
InChIKeyGHFPCPJRWXCDPK-UHFFFAOYSA-N
XLogP4.09
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
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-benzyl-5-methoxy-2-oxo-1H-indol-3-yl)-N-(propan-2-yloxycarbonylamino)carbamate
CID 102301096
methyl 2-[benzyl(phenylmethoxycarbonyl)amino]-3-[(3S)-3-(3-methylbut-2-enyl)-2-oxo-1H-indol-3-yl]propanoate
CID 101164918
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
3,3-bis(2-hydroxy-5-propan-2-yloxyphenyl)-1H-indol-2-one
CID 90080203
methyl 3-methyl-2-oxo-1H-indole-3-carboxylate
CID 19848647
5-O'-(2-methoxyethyl) 3-O'-propan-2-yl (3S)-2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
CID 7046187
methyl 3-(3-hydroxy-2-oxo-1H-indol-3-yl)propanoate
CID 14903574

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[3-(3-methylbut-2-enyl)-2-oxo-1H-indol-3-yl]-N-(propan-2-yloxycarbonylamino)carbamate?
The IUPAC name of propan-2-yl N-[3-(3-methylbut-2-enyl)-2-oxo-1H-indol-3-yl]-N-(propan-2-yloxycarbonylamino)carbamate (CID 44556761) is propan-2-yl N-[3-(3-methylbut-2-enyl)-2-oxo-1H-indol-3-yl]-N-(propan-2-yloxycarbonylamino)carbamate.
What is the SMILES notation for propan-2-yl N-[3-(3-methylbut-2-enyl)-2-oxo-1H-indol-3-yl]-N-(propan-2-yloxycarbonylamino)carbamate?
The canonical SMILES for propan-2-yl N-[3-(3-methylbut-2-enyl)-2-oxo-1H-indol-3-yl]-N-(propan-2-yloxycarbonylamino)carbamate is CC(C)=CCC1(N(NC(=O)OC(C)C)C(=O)OC(C)C)C(=O)Nc2ccccc21.
What is the InChIKey of propan-2-yl N-[3-(3-methylbut-2-enyl)-2-oxo-1H-indol-3-yl]-N-(propan-2-yloxycarbonylamino)carbamate?
The InChIKey is GHFPCPJRWXCDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O5/c1-13(2)11-12-21(16-9-7-8-10-17(16)22-18(21)25)24(20(27)29-15(5)6)23-19(26)28-14(3)4/h7-11,14-15H,12H2,1-6H3,(H,22,25)(H,23,26).
What are the key properties of propan-2-yl N-[3-(3-methylbut-2-enyl)-2-oxo-1H-indol-3-yl]-N-(propan-2-yloxycarbonylamino)carbamate?
propan-2-yl N-[3-(3-methylbut-2-enyl)-2-oxo-1H-indol-3-yl]-N-(propan-2-yloxycarbonylamino)carbamate has a molecular weight of 403.48 g/mol, XLogP of 4.09, 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-[3-(3-methylbut-2-enyl)-2-oxo-1H-indol-3-yl]-N-(propan-2-yloxycarbonylamino)carbamate is sourced from PubChem (CID 44556761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).