[9-methyl-2-(propan-2-ylcarbamoyloxymethyl)-1-(3,4,5-trimethoxyphenyl)-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-propan-2-ylcarbamate

C34H42N4O7 — CID 71575538

IUPAC[9-methyl-2-(propan-2-ylcarbamoyloxymethyl)-1-(3,4,5-trimethoxyphenyl)-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-propan-2-ylcarbamate
SMILESCOc1cc(-c2c(COC(=O)NC(C)C)c(COC(=O)NC(C)C)c3n2Cc2c(c4ccccc4n2C)C3)cc(OC)c1OC
InChIInChI=1S/C34H42N4O7/c1-19(2)35-33(39)44-17-24-25(18-45-34(40)36-20(3)4)31(21-13-29(41-6)32(43-8)30(14-21)42-7)38-16-28-23(15-27(24)38)22-11-9-10-12-26(22)37(28)5/h9-14,19-20H,15-18H2,1-8H3,(H,35,39)(H,36,40)
InChIKeyPPEOFXQSYASSCB-UHFFFAOYSA-N
MW618.73 g/mol
LogP5.89
Rot. Bonds10

About [9-methyl-2-(propan-2-ylcarbamoyloxymethyl)-1-(3,4,5-trimethoxyphenyl)-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-propan-2-ylcarbamate

[9-methyl-2-(propan-2-ylcarbamoyloxymethyl)-1-(3,4,5-trimethoxyphenyl)-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-propan-2-ylcarbamate (PubChem CID 71575538) has the molecular formula C34H42N4O7 and a molecular weight of 618.73 g/mol. Its IUPAC name is [9-methyl-2-(propan-2-ylcarbamoyloxymethyl)-1-(3,4,5-trimethoxyphenyl)-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-propan-2-ylcarbamate.

Molecular Properties

Compound Name[9-methyl-2-(propan-2-ylcarbamoyloxymethyl)-1-(3,4,5-trimethoxyphenyl)-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-propan-2-ylcarbamate
PubChem CID71575538
Molecular FormulaC34H42N4O7
Molecular Weight618.73 g/mol
Exact Mass618.31
IUPAC Name[9-methyl-2-(propan-2-ylcarbamoyloxymethyl)-1-(3,4,5-trimethoxyphenyl)-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-propan-2-ylcarbamate
SMILESCOc1cc(-c2c(COC(=O)NC(C)C)c(COC(=O)NC(C)C)c3n2Cc2c(c4ccccc4n2C)C3)cc(OC)c1OC
InChIInChI=1S/C34H42N4O7/c1-19(2)35-33(39)44-17-24-25(18-45-34(40)36-20(3)4)31(21-13-29(41-6)32(43-8)30(14-21)42-7)38-16-28-23(15-27(24)38)22-11-9-10-12-26(22)37(28)5/h9-14,19-20H,15-18H2,1-8H3,(H,35,39)(H,36,40)
InChIKeyPPEOFXQSYASSCB-UHFFFAOYSA-N
XLogP5.89
TPSA114.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.73
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 [9-methyl-2-(propan-2-ylcarbamoyloxymethyl)-1-(3,4,5-trimethoxyphenyl)-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-propan-2-ylcarbamate?
The IUPAC name of [9-methyl-2-(propan-2-ylcarbamoyloxymethyl)-1-(3,4,5-trimethoxyphenyl)-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-propan-2-ylcarbamate (CID 71575538) is [9-methyl-2-(propan-2-ylcarbamoyloxymethyl)-1-(3,4,5-trimethoxyphenyl)-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-propan-2-ylcarbamate.
What is the SMILES notation for [9-methyl-2-(propan-2-ylcarbamoyloxymethyl)-1-(3,4,5-trimethoxyphenyl)-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-propan-2-ylcarbamate?
The canonical SMILES for [9-methyl-2-(propan-2-ylcarbamoyloxymethyl)-1-(3,4,5-trimethoxyphenyl)-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-propan-2-ylcarbamate is COc1cc(-c2c(COC(=O)NC(C)C)c(COC(=O)NC(C)C)c3n2Cc2c(c4ccccc4n2C)C3)cc(OC)c1OC.
What is the InChIKey of [9-methyl-2-(propan-2-ylcarbamoyloxymethyl)-1-(3,4,5-trimethoxyphenyl)-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-propan-2-ylcarbamate?
The InChIKey is PPEOFXQSYASSCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N4O7/c1-19(2)35-33(39)44-17-24-25(18-45-34(40)36-20(3)4)31(21-13-29(41-6)32(43-8)30(14-21)42-7)38-16-28-23(15-27(24)38)22-11-9-10-12-26(22)37(28)5/h9-14,19-20H,15-18H2,1-8H3,(H,35,39)(H,36,40).
What are the key properties of [9-methyl-2-(propan-2-ylcarbamoyloxymethyl)-1-(3,4,5-trimethoxyphenyl)-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-propan-2-ylcarbamate?
[9-methyl-2-(propan-2-ylcarbamoyloxymethyl)-1-(3,4,5-trimethoxyphenyl)-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-propan-2-ylcarbamate has a molecular weight of 618.73 g/mol, XLogP of 5.89, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [9-methyl-2-(propan-2-ylcarbamoyloxymethyl)-1-(3,4,5-trimethoxyphenyl)-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-propan-2-ylcarbamate is sourced from PubChem (CID 71575538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).