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

C21H31N3O5 — CID 102301101

IUPACpropan-2-yl N-[3-(3-methylbutyl)-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/C21H31N3O5/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/h7-10,13-15H,11-12H2,1-6H3,(H,22,25)(H,23,26)
InChIKeyFYNRFWZONOUJGV-UHFFFAOYSA-N
MW405.50 g/mol
LogP4.17
Rot. Bonds6

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

propan-2-yl N-[3-(3-methylbutyl)-2-oxo-1H-indol-3-yl]-N-(propan-2-yloxycarbonylamino)carbamate (PubChem CID 102301101) has the molecular formula C21H31N3O5 and a molecular weight of 405.50 g/mol. Its IUPAC name is propan-2-yl N-[3-(3-methylbutyl)-2-oxo-1H-indol-3-yl]-N-(propan-2-yloxycarbonylamino)carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[3-(3-methylbutyl)-2-oxo-1H-indol-3-yl]-N-(propan-2-yloxycarbonylamino)carbamate
PubChem CID102301101
Molecular FormulaC21H31N3O5
Molecular Weight405.50 g/mol
Exact Mass405.23
IUPAC Namepropan-2-yl N-[3-(3-methylbutyl)-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/C21H31N3O5/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/h7-10,13-15H,11-12H2,1-6H3,(H,22,25)(H,23,26)
InChIKeyFYNRFWZONOUJGV-UHFFFAOYSA-N
XLogP4.17
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 54.17
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-[3-(2-methylpropyl)-2-oxo-1H-indol-3-yl]-N-(propan-2-yloxycarbonylamino)carbamate
CID 102301100
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-(3-methylbut-2-enyl)-2-oxo-1H-indol-3-yl]-N-(propan-2-yloxycarbonylamino)carbamate
CID 44556761
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
3-[bis[4-(dimethylamino)phenyl]methyl]-3-(3-methylbutyl)-1H-indol-2-one
CID 53392296
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
(2S)-2-phenyl-2-(propan-2-yloxycarbonylamino)acetic acid
CID 104897066
1'-(3-methylbutyl)spiro[1H-indole-3,3'-azetidine]-2-one
CID 134791223
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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[3-(3-methylbutyl)-2-oxo-1H-indol-3-yl]-N-(propan-2-yloxycarbonylamino)carbamate?
The IUPAC name of propan-2-yl N-[3-(3-methylbutyl)-2-oxo-1H-indol-3-yl]-N-(propan-2-yloxycarbonylamino)carbamate (CID 102301101) is propan-2-yl N-[3-(3-methylbutyl)-2-oxo-1H-indol-3-yl]-N-(propan-2-yloxycarbonylamino)carbamate.
What is the SMILES notation for propan-2-yl N-[3-(3-methylbutyl)-2-oxo-1H-indol-3-yl]-N-(propan-2-yloxycarbonylamino)carbamate?
The canonical SMILES for propan-2-yl N-[3-(3-methylbutyl)-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-methylbutyl)-2-oxo-1H-indol-3-yl]-N-(propan-2-yloxycarbonylamino)carbamate?
The InChIKey is FYNRFWZONOUJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O5/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/h7-10,13-15H,11-12H2,1-6H3,(H,22,25)(H,23,26).
What are the key properties of propan-2-yl N-[3-(3-methylbutyl)-2-oxo-1H-indol-3-yl]-N-(propan-2-yloxycarbonylamino)carbamate?
propan-2-yl N-[3-(3-methylbutyl)-2-oxo-1H-indol-3-yl]-N-(propan-2-yloxycarbonylamino)carbamate has a molecular weight of 405.50 g/mol, XLogP of 4.17, 6 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-methylbutyl)-2-oxo-1H-indol-3-yl]-N-(propan-2-yloxycarbonylamino)carbamate is sourced from PubChem (CID 102301101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).