1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;tert-butyl N-[2-(5-amino-1H-indol-2-yl)-2-methylpropyl]carbamate;tert-butyl N-[2-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1H-indol-2-yl]-2-methylpropyl]carbamate;methane

C57H72N6O11 — CID 161088297

About 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;tert-butyl N-[2-(5-amino-1H-indol-2-yl)-2-methylpropyl]carbamate;tert-butyl N-[2-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1H-indol-2-yl]-2-methylpropyl]carbamate;methane

1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;tert-butyl N-[2-(5-amino-1H-indol-2-yl)-2-methylpropyl]carbamate;tert-butyl N-[2-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1H-indol-2-yl]-2-methylpropyl]carbamate;methane (PubChem CID 161088297) has the molecular formula C57H72N6O11 and a molecular weight of 1017.23 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;tert-butyl N-[2-(5-amino-1H-indol-2-yl)-2-methylpropyl]carbamate;tert-butyl N-[2-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1H-indol-2-yl]-2-methylpropyl]carbamate;methane.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;tert-butyl N-[2-(5-amino-1H-indol-2-yl)-2-methylpropyl]carbamate;tert-butyl N-[2-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1H-indol-2-yl]-2-methylpropyl]carbamate;methane
• PubChem CID: 161088297
• Molecular Formula: C57H72N6O11
• Molecular Weight: 1017.23 g/mol
• Exact Mass: 1016.53
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;tert-butyl N-[2-(5-amino-1H-indol-2-yl)-2-methylpropyl]carbamate;tert-butyl N-[2-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1H-indol-2-yl]-2-methylpropyl]carbamate;methane
• SMILES: C.CC(C)(C)OC(=O)NCC(C)(C)c1cc2cc(N)ccc2[nH]1.CC(C)(C)OC(=O)NCC(C)(C)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2[nH]1.O=C(O)C1(c2ccc3c(c2)OCO3)CC1
• InChI: InChI=1S/C28H33N3O5.C17H25N3O2.C11H10O4.CH4/c1-26(2,3)36-25(33)29-15-27(4,5)23-13-17-12-19(7-8-20(17)31-23)30-24(32)28(10-11-28)18-6-9-21-22(14-18)35-16-34-21;1-16(2,3)22-15(21)19-10-17(4,5)14-9-11-8-12(18)6-7-13(11)20-14;12-10(13)11(3-4-11)7-1-2-8-9(5-7)15-6-14-8;/h6-9,12-14,31H,10-11,15-16H2,1-5H3,(H,29,33)(H,30,32);6-9,20H,10,18H2,1-5H3,(H,19,21);1-2,5H,3-4,6H2,(H,12,13);1H4
• InChIKey: UGVASTANBJAHGV-UHFFFAOYSA-N
• XLogP: 11.09
• TPSA: 237.58 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1017.23
LogP ≤ 5	11.09
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;tert-butyl N-[2-(5-amino-1H-indol-2-yl)-2-methylpropyl]carbamate;tert-butyl N-[2-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1H-indol-2-yl]-2-methylpropyl]carbamate;methane?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;tert-butyl N-[2-(5-amino-1H-indol-2-yl)-2-methylpropyl]carbamate;tert-butyl N-[2-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1H-indol-2-yl]-2-methylpropyl]carbamate;methane (CID 161088297) is 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;tert-butyl N-[2-(5-amino-1H-indol-2-yl)-2-methylpropyl]carbamate;tert-butyl N-[2-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1H-indol-2-yl]-2-methylpropyl]carbamate;methane.

What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;tert-butyl N-[2-(5-amino-1H-indol-2-yl)-2-methylpropyl]carbamate;tert-butyl N-[2-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1H-indol-2-yl]-2-methylpropyl]carbamate;methane?

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;tert-butyl N-[2-(5-amino-1H-indol-2-yl)-2-methylpropyl]carbamate;tert-butyl N-[2-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1H-indol-2-yl]-2-methylpropyl]carbamate;methane is C.CC(C)(C)OC(=O)NCC(C)(C)c1cc2cc(N)ccc2[nH]1.CC(C)(C)OC(=O)NCC(C)(C)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2[nH]1.O=C(O)C1(c2ccc3c(c2)OCO3)CC1.

What is the InChIKey of 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;tert-butyl N-[2-(5-amino-1H-indol-2-yl)-2-methylpropyl]carbamate;tert-butyl N-[2-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1H-indol-2-yl]-2-methylpropyl]carbamate;methane?

The InChIKey is UGVASTANBJAHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O5.C17H25N3O2.C11H10O4.CH4/c1-26(2,3)36-25(33)29-15-27(4,5)23-13-17-12-19(7-8-20(17)31-23)30-24(32)28(10-11-28)18-6-9-21-22(14-18)35-16-34-21;1-16(2,3)22-15(21)19-10-17(4,5)14-9-11-8-12(18)6-7-13(11)20-14;12-10(13)11(3-4-11)7-1-2-8-9(5-7)15-6-14-8;/h6-9,12-14,31H,10-11,15-16H2,1-5H3,(H,29,33)(H,30,32);6-9,20H,10,18H2,1-5H3,(H,19,21);1-2,5H,3-4,6H2,(H,12,13);1H4.

What are the key properties of 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;tert-butyl N-[2-(5-amino-1H-indol-2-yl)-2-methylpropyl]carbamate;tert-butyl N-[2-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1H-indol-2-yl]-2-methylpropyl]carbamate;methane?

1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;tert-butyl N-[2-(5-amino-1H-indol-2-yl)-2-methylpropyl]carbamate;tert-butyl N-[2-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1H-indol-2-yl]-2-methylpropyl]carbamate;methane has a molecular weight of 1017.23 g/mol, XLogP of 11.09, 11 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;tert-butyl N-[2-(5-amino-1H-indol-2-yl)-2-methylpropyl]carbamate;tert-butyl N-[2-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1H-indol-2-yl]-2-methylpropyl]carbamate;methane is sourced from PubChem (CID 161088297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).