[1-(4-methoxyphenyl)-9-methyl-2-(propan-2-ylcarbamoyloxymethyl)-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-propan-2-ylcarbamate

C32H38N4O5 — CID 71575635

IUPAC[1-(4-methoxyphenyl)-9-methyl-2-(propan-2-ylcarbamoyloxymethyl)-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-propan-2-ylcarbamate
SMILESCOc1ccc(-c2c(COC(=O)NC(C)C)c(COC(=O)NC(C)C)c3n2Cc2c(c4ccccc4n2C)C3)cc1
InChIInChI=1S/C32H38N4O5/c1-19(2)33-31(37)40-17-25-26(18-41-32(38)34-20(3)4)30(21-11-13-22(39-6)14-12-21)36-16-29-24(15-28(25)36)23-9-7-8-10-27(23)35(29)5/h7-14,19-20H,15-18H2,1-6H3,(H,33,37)(H,34,38)
InChIKeyDHLYUUHJSLPIIO-UHFFFAOYSA-N
MW558.68 g/mol
LogP5.88
Rot. Bonds8

About [1-(4-methoxyphenyl)-9-methyl-2-(propan-2-ylcarbamoyloxymethyl)-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-propan-2-ylcarbamate

[1-(4-methoxyphenyl)-9-methyl-2-(propan-2-ylcarbamoyloxymethyl)-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-propan-2-ylcarbamate (PubChem CID 71575635) has the molecular formula C32H38N4O5 and a molecular weight of 558.68 g/mol. Its IUPAC name is [1-(4-methoxyphenyl)-9-methyl-2-(propan-2-ylcarbamoyloxymethyl)-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-propan-2-ylcarbamate.

Molecular Properties

Compound Name[1-(4-methoxyphenyl)-9-methyl-2-(propan-2-ylcarbamoyloxymethyl)-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-propan-2-ylcarbamate
PubChem CID71575635
Molecular FormulaC32H38N4O5
Molecular Weight558.68 g/mol
Exact Mass558.28
IUPAC Name[1-(4-methoxyphenyl)-9-methyl-2-(propan-2-ylcarbamoyloxymethyl)-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-propan-2-ylcarbamate
SMILESCOc1ccc(-c2c(COC(=O)NC(C)C)c(COC(=O)NC(C)C)c3n2Cc2c(c4ccccc4n2C)C3)cc1
InChIInChI=1S/C32H38N4O5/c1-19(2)33-31(37)40-17-25-26(18-41-32(38)34-20(3)4)30(21-11-13-22(39-6)14-12-21)36-16-29-24(15-28(25)36)23-9-7-8-10-27(23)35(29)5/h7-14,19-20H,15-18H2,1-6H3,(H,33,37)(H,34,38)
InChIKeyDHLYUUHJSLPIIO-UHFFFAOYSA-N
XLogP5.88
TPSA95.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.68
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxyphenyl)-9-methyl-2-(propan-2-ylcarbamoyloxymethyl)-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-propan-2-ylcarbamate?
The IUPAC name of [1-(4-methoxyphenyl)-9-methyl-2-(propan-2-ylcarbamoyloxymethyl)-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-propan-2-ylcarbamate (CID 71575635) is [1-(4-methoxyphenyl)-9-methyl-2-(propan-2-ylcarbamoyloxymethyl)-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-propan-2-ylcarbamate.
What is the SMILES notation for [1-(4-methoxyphenyl)-9-methyl-2-(propan-2-ylcarbamoyloxymethyl)-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-propan-2-ylcarbamate?
The canonical SMILES for [1-(4-methoxyphenyl)-9-methyl-2-(propan-2-ylcarbamoyloxymethyl)-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-propan-2-ylcarbamate is COc1ccc(-c2c(COC(=O)NC(C)C)c(COC(=O)NC(C)C)c3n2Cc2c(c4ccccc4n2C)C3)cc1.
What is the InChIKey of [1-(4-methoxyphenyl)-9-methyl-2-(propan-2-ylcarbamoyloxymethyl)-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-propan-2-ylcarbamate?
The InChIKey is DHLYUUHJSLPIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O5/c1-19(2)33-31(37)40-17-25-26(18-41-32(38)34-20(3)4)30(21-11-13-22(39-6)14-12-21)36-16-29-24(15-28(25)36)23-9-7-8-10-27(23)35(29)5/h7-14,19-20H,15-18H2,1-6H3,(H,33,37)(H,34,38).
What are the key properties of [1-(4-methoxyphenyl)-9-methyl-2-(propan-2-ylcarbamoyloxymethyl)-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-propan-2-ylcarbamate?
[1-(4-methoxyphenyl)-9-methyl-2-(propan-2-ylcarbamoyloxymethyl)-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-propan-2-ylcarbamate has a molecular weight of 558.68 g/mol, XLogP of 5.88, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methoxyphenyl)-9-methyl-2-(propan-2-ylcarbamoyloxymethyl)-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-propan-2-ylcarbamate is sourced from PubChem (CID 71575635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).