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-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1H-indol-2-yl]-2-methylpropyl]carbamate

C57H69N5O11 — CID 159921716

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-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1H-indol-2-yl]-2-methylpropyl]carbamate

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-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1H-indol-2-yl]-2-methylpropyl]carbamate (PubChem CID 159921716) has the molecular formula C57H69N5O11 and a molecular weight of 1000.20 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-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1H-indol-2-yl]-2-methylpropyl]carbamate.

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-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1H-indol-2-yl]-2-methylpropyl]carbamate
• PubChem CID: 159921716
• Molecular Formula: C57H69N5O11
• Molecular Weight: 1000.20 g/mol
• Exact Mass: 999.50
• 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-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1H-indol-2-yl]-2-methylpropyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCC(C)(C)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2[nH]1.CC(C)(C)OC(=O)NCC(C)(C)c1cc2cc(N)ccc2[nH]1.O=C(O)C1(c2ccc3c(c2)OCO3)CC1
• InChI: InChI=1S/C29H34N2O5.C17H25N3O2.C11H10O4/c1-27(2,3)36-26(33)30-16-28(4,5)24-14-19-12-18(6-8-21(19)31-24)13-25(32)29(10-11-29)20-7-9-22-23(15-20)35-17-34-22;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/h6-9,12,14-15,31H,10-11,13,16-17H2,1-5H3,(H,30,33);6-9,20H,10,18H2,1-5H3,(H,19,21);1-2,5H,3-4,6H2,(H,12,13)
• InChIKey: NYMGWHLFGHOOQR-UHFFFAOYSA-N
• XLogP: 10.63
• TPSA: 225.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1000.20
LogP ≤ 5	10.63
H-Bond Donors ≤ 5	6
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-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1H-indol-2-yl]-2-methylpropyl]carbamate?

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-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1H-indol-2-yl]-2-methylpropyl]carbamate (CID 159921716) 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-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1H-indol-2-yl]-2-methylpropyl]carbamate.

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-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1H-indol-2-yl]-2-methylpropyl]carbamate?

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-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1H-indol-2-yl]-2-methylpropyl]carbamate is CC(C)(C)OC(=O)NCC(C)(C)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2[nH]1.CC(C)(C)OC(=O)NCC(C)(C)c1cc2cc(N)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-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1H-indol-2-yl]-2-methylpropyl]carbamate?

The InChIKey is NYMGWHLFGHOOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O5.C17H25N3O2.C11H10O4/c1-27(2,3)36-26(33)30-16-28(4,5)24-14-19-12-18(6-8-21(19)31-24)13-25(32)29(10-11-29)20-7-9-22-23(15-20)35-17-34-22;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/h6-9,12,14-15,31H,10-11,13,16-17H2,1-5H3,(H,30,33);6-9,20H,10,18H2,1-5H3,(H,19,21);1-2,5H,3-4,6H2,(H,12,13).

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-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1H-indol-2-yl]-2-methylpropyl]carbamate?

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-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1H-indol-2-yl]-2-methylpropyl]carbamate has a molecular weight of 1000.20 g/mol, XLogP of 10.63, 12 rotatable bonds, 6 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-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1H-indol-2-yl]-2-methylpropyl]carbamate is sourced from PubChem (CID 159921716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).