tert-butyl 3-[3-methyl-1-(oxan-2-ylmethyl)indol-6-yl]-2-oxopyrrolidine-1-carboxylate

C24H32N2O4 — CID 67628010

IUPACtert-butyl 3-[3-methyl-1-(oxan-2-ylmethyl)indol-6-yl]-2-oxopyrrolidine-1-carboxylate
SMILESCc1cn(CC2CCCCO2)c2cc(C3CCN(C(=O)OC(C)(C)C)C3=O)ccc12
InChIInChI=1S/C24H32N2O4/c1-16-14-25(15-18-7-5-6-12-29-18)21-13-17(8-9-19(16)21)20-10-11-26(22(20)27)23(28)30-24(2,3)4/h8-9,13-14,18,20H,5-7,10-12,15H2,1-4H3
InChIKeyIXJCBCHWDXKSJJ-UHFFFAOYSA-N
MW412.53 g/mol
LogP4.77
Rot. Bonds3

About tert-butyl 3-[3-methyl-1-(oxan-2-ylmethyl)indol-6-yl]-2-oxopyrrolidine-1-carboxylate

tert-butyl 3-[3-methyl-1-(oxan-2-ylmethyl)indol-6-yl]-2-oxopyrrolidine-1-carboxylate (PubChem CID 67628010) has the molecular formula C24H32N2O4 and a molecular weight of 412.53 g/mol. Its IUPAC name is tert-butyl 3-[3-methyl-1-(oxan-2-ylmethyl)indol-6-yl]-2-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-methyl-1-(oxan-2-ylmethyl)indol-6-yl]-2-oxopyrrolidine-1-carboxylate
PubChem CID67628010
Molecular FormulaC24H32N2O4
Molecular Weight412.53 g/mol
Exact Mass412.24
IUPAC Nametert-butyl 3-[3-methyl-1-(oxan-2-ylmethyl)indol-6-yl]-2-oxopyrrolidine-1-carboxylate
SMILESCc1cn(CC2CCCCO2)c2cc(C3CCN(C(=O)OC(C)(C)C)C3=O)ccc12
InChIInChI=1S/C24H32N2O4/c1-16-14-25(15-18-7-5-6-12-29-18)21-13-17(8-9-19(16)21)20-10-11-26(22(20)27)23(28)30-24(2,3)4/h8-9,13-14,18,20H,5-7,10-12,15H2,1-4H3
InChIKeyIXJCBCHWDXKSJJ-UHFFFAOYSA-N
XLogP4.77
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S)-3-(4-chlorophenyl)-2-oxopyrrolidine-1-carboxylate
CID 10357179
1-(cyclopentylmethyl)-3-methylindole-6-carboxylic acid;hydrochloride
CID 67637530
benzotriazol-1-yl 3-methyl-1-(oxan-2-ylmethyl)indole-6-carboxylate
CID 22663329
tert-butyl 3-(6-chloro-3-pyridinyl)-2-oxopyrrolidine-1-carboxylate
CID 118348145
1-(oxan-2-ylmethyl)indole-5-carboxylic acid
CID 63935795
1-(oxan-2-ylmethyl)indole-6-carboxylic acid
CID 63936403
tert-butyl 4-oxo-3-[2-(oxolan-2-yl)ethyl]piperidine-1-carboxylate
CID 114451455
tert-butyl 4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2-oxopiperidine-1-carboxylate
CID 156708923
1-O-tert-butyl 3-O-ethyl (3S)-2-oxopyrrolidine-1,3-dicarboxylate
CID 92980910
tert-butyl 4-[5-methyl-1-(oxan-2-yl)-3-oxo-2H-indazol-6-yl]piperidine-1-carboxylate
CID 135262488
tert-butyl 3-methyl-2-oxopiperidine-1-carboxylate
CID 10846260
1-(oxolan-2-ylmethyl)indole-5-carboxylic acid
CID 63749653

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-methyl-1-(oxan-2-ylmethyl)indol-6-yl]-2-oxopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-methyl-1-(oxan-2-ylmethyl)indol-6-yl]-2-oxopyrrolidine-1-carboxylate (CID 67628010) is tert-butyl 3-[3-methyl-1-(oxan-2-ylmethyl)indol-6-yl]-2-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-methyl-1-(oxan-2-ylmethyl)indol-6-yl]-2-oxopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-methyl-1-(oxan-2-ylmethyl)indol-6-yl]-2-oxopyrrolidine-1-carboxylate is Cc1cn(CC2CCCCO2)c2cc(C3CCN(C(=O)OC(C)(C)C)C3=O)ccc12.
What is the InChIKey of tert-butyl 3-[3-methyl-1-(oxan-2-ylmethyl)indol-6-yl]-2-oxopyrrolidine-1-carboxylate?
The InChIKey is IXJCBCHWDXKSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O4/c1-16-14-25(15-18-7-5-6-12-29-18)21-13-17(8-9-19(16)21)20-10-11-26(22(20)27)23(28)30-24(2,3)4/h8-9,13-14,18,20H,5-7,10-12,15H2,1-4H3.
What are the key properties of tert-butyl 3-[3-methyl-1-(oxan-2-ylmethyl)indol-6-yl]-2-oxopyrrolidine-1-carboxylate?
tert-butyl 3-[3-methyl-1-(oxan-2-ylmethyl)indol-6-yl]-2-oxopyrrolidine-1-carboxylate has a molecular weight of 412.53 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-methyl-1-(oxan-2-ylmethyl)indol-6-yl]-2-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 67628010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).