tert-butyl N-[1-(1H-indol-3-yl)-2-[[1-(1H-indol-3-yl)-2-[methoxy(methyl)amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate

C27H31N5O5 — CID 11489009

About tert-butyl N-[1-(1H-indol-3-yl)-2-[[1-(1H-indol-3-yl)-2-[methoxy(methyl)amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate

tert-butyl N-[1-(1H-indol-3-yl)-2-[[1-(1H-indol-3-yl)-2-[methoxy(methyl)amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate (PubChem CID 11489009) has the molecular formula C27H31N5O5 and a molecular weight of 505.58 g/mol. Its IUPAC name is tert-butyl N-[1-(1H-indol-3-yl)-2-[[1-(1H-indol-3-yl)-2-[methoxy(methyl)amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-(1H-indol-3-yl)-2-[[1-(1H-indol-3-yl)-2-[methoxy(methyl)amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
• PubChem CID: 11489009
• Molecular Formula: C27H31N5O5
• Molecular Weight: 505.58 g/mol
• Exact Mass: 505.23
• IUPAC Name: tert-butyl N-[1-(1H-indol-3-yl)-2-[[1-(1H-indol-3-yl)-2-[methoxy(methyl)amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
• SMILES: CON(C)C(=O)C(NC(=O)C(NC(=O)OC(C)(C)C)c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
• InChI: InChI=1S/C27H31N5O5/c1-27(2,3)37-26(35)31-22(18-14-28-20-12-8-6-10-16(18)20)24(33)30-23(25(34)32(4)36-5)19-15-29-21-13-9-7-11-17(19)21/h6-15,22-23,28-29H,1-5H3,(H,30,33)(H,31,35)
• InChIKey: KUWBTPVGIZQKPQ-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 128.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.58
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(1H-indol-3-yl)-2-[[1-(1H-indol-3-yl)-2-[methoxy(methyl)amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[1-(1H-indol-3-yl)-2-[[1-(1H-indol-3-yl)-2-[methoxy(methyl)amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate (CID 11489009) is tert-butyl N-[1-(1H-indol-3-yl)-2-[[1-(1H-indol-3-yl)-2-[methoxy(methyl)amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[1-(1H-indol-3-yl)-2-[[1-(1H-indol-3-yl)-2-[methoxy(methyl)amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[1-(1H-indol-3-yl)-2-[[1-(1H-indol-3-yl)-2-[methoxy(methyl)amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate is CON(C)C(=O)C(NC(=O)C(NC(=O)OC(C)(C)C)c1c[nH]c2ccccc12)c1c[nH]c2ccccc12.

What is the InChIKey of tert-butyl N-[1-(1H-indol-3-yl)-2-[[1-(1H-indol-3-yl)-2-[methoxy(methyl)amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate?

The InChIKey is KUWBTPVGIZQKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O5/c1-27(2,3)37-26(35)31-22(18-14-28-20-12-8-6-10-16(18)20)24(33)30-23(25(34)32(4)36-5)19-15-29-21-13-9-7-11-17(19)21/h6-15,22-23,28-29H,1-5H3,(H,30,33)(H,31,35).

What are the key properties of tert-butyl N-[1-(1H-indol-3-yl)-2-[[1-(1H-indol-3-yl)-2-[methoxy(methyl)amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate?

tert-butyl N-[1-(1H-indol-3-yl)-2-[[1-(1H-indol-3-yl)-2-[methoxy(methyl)amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate has a molecular weight of 505.58 g/mol, XLogP of 4.09, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-(1H-indol-3-yl)-2-[[1-(1H-indol-3-yl)-2-[methoxy(methyl)amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 11489009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).