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

C27H36N4O4 — CID 71574641

IUPAC[9-ethyl-1-methyl-3-(propan-2-ylcarbamoyloxymethyl)-4,10-dihydroindolizino[6,7-b]indol-2-yl]methyl N-propan-2-ylcarbamate
SMILESCCn1c2c(c3ccccc31)Cc1c(COC(=O)NC(C)C)c(COC(=O)NC(C)C)c(C)n1C2
InChIInChI=1S/C27H36N4O4/c1-7-30-23-11-9-8-10-19(23)20-12-24-22(15-35-27(33)29-17(4)5)21(14-34-26(32)28-16(2)3)18(6)31(24)13-25(20)30/h8-11,16-17H,7,12-15H2,1-6H3,(H,28,32)(H,29,33)
InChIKeyYGCLLTYHNDEJME-UHFFFAOYSA-N
MW480.61 g/mol
LogP4.99
Rot. Bonds7

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

[9-ethyl-1-methyl-3-(propan-2-ylcarbamoyloxymethyl)-4,10-dihydroindolizino[6,7-b]indol-2-yl]methyl N-propan-2-ylcarbamate (PubChem CID 71574641) has the molecular formula C27H36N4O4 and a molecular weight of 480.61 g/mol. Its IUPAC name is [9-ethyl-1-methyl-3-(propan-2-ylcarbamoyloxymethyl)-4,10-dihydroindolizino[6,7-b]indol-2-yl]methyl N-propan-2-ylcarbamate.

Molecular Properties

Compound Name[9-ethyl-1-methyl-3-(propan-2-ylcarbamoyloxymethyl)-4,10-dihydroindolizino[6,7-b]indol-2-yl]methyl N-propan-2-ylcarbamate
PubChem CID71574641
Molecular FormulaC27H36N4O4
Molecular Weight480.61 g/mol
Exact Mass480.27
IUPAC Name[9-ethyl-1-methyl-3-(propan-2-ylcarbamoyloxymethyl)-4,10-dihydroindolizino[6,7-b]indol-2-yl]methyl N-propan-2-ylcarbamate
SMILESCCn1c2c(c3ccccc31)Cc1c(COC(=O)NC(C)C)c(COC(=O)NC(C)C)c(C)n1C2
InChIInChI=1S/C27H36N4O4/c1-7-30-23-11-9-8-10-19(23)20-12-24-22(15-35-27(33)29-17(4)5)21(14-34-26(32)28-16(2)3)18(6)31(24)13-25(20)30/h8-11,16-17H,7,12-15H2,1-6H3,(H,28,32)(H,29,33)
InChIKeyYGCLLTYHNDEJME-UHFFFAOYSA-N
XLogP4.99
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

dimethyl 9-ethyl-1-methyl-4,10-dihydroindolizino[6,7-b]indole-2,3-dicarboxylate
CID 71574639
[2-(ethylcarbamoyloxymethyl)-9-methyl-1-phenyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-ethylcarbamate
CID 71575206
[1-(propan-2-ylcarbamoyloxymethyl)pyrrolo[1,2-f]phenanthridin-2-yl]methyl N-propan-2-ylcarbamate
CID 162669983
9-ethyl-2,4-dihydro-1H-carbazol-3-one
CID 12026697
5-ethyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylic acid
CID 130233349
methyl 4-[14-hydroxy-12-oxo-8-(3-phenylpropyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-13-yl]butanoate
CID 123397230
ethyl 3-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoate
CID 25019202
4-[1-amino-3-(1-ethyl-2-methylindol-3-yl)propan-2-yl]phenol
CID 83975448
ethyl 3-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoate;hydrochloride
CID 146061136
(9-ethylcarbazol-3-yl)methyl N-benzylcarbamate
CID 143174353
4-amino-N-(9-ethylcarbazol-3-yl)pentanamide
CID 120558708
5-ethyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 126571284

Frequently Asked Questions

What is the IUPAC name of [9-ethyl-1-methyl-3-(propan-2-ylcarbamoyloxymethyl)-4,10-dihydroindolizino[6,7-b]indol-2-yl]methyl N-propan-2-ylcarbamate?
The IUPAC name of [9-ethyl-1-methyl-3-(propan-2-ylcarbamoyloxymethyl)-4,10-dihydroindolizino[6,7-b]indol-2-yl]methyl N-propan-2-ylcarbamate (CID 71574641) is [9-ethyl-1-methyl-3-(propan-2-ylcarbamoyloxymethyl)-4,10-dihydroindolizino[6,7-b]indol-2-yl]methyl N-propan-2-ylcarbamate.
What is the SMILES notation for [9-ethyl-1-methyl-3-(propan-2-ylcarbamoyloxymethyl)-4,10-dihydroindolizino[6,7-b]indol-2-yl]methyl N-propan-2-ylcarbamate?
The canonical SMILES for [9-ethyl-1-methyl-3-(propan-2-ylcarbamoyloxymethyl)-4,10-dihydroindolizino[6,7-b]indol-2-yl]methyl N-propan-2-ylcarbamate is CCn1c2c(c3ccccc31)Cc1c(COC(=O)NC(C)C)c(COC(=O)NC(C)C)c(C)n1C2.
What is the InChIKey of [9-ethyl-1-methyl-3-(propan-2-ylcarbamoyloxymethyl)-4,10-dihydroindolizino[6,7-b]indol-2-yl]methyl N-propan-2-ylcarbamate?
The InChIKey is YGCLLTYHNDEJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O4/c1-7-30-23-11-9-8-10-19(23)20-12-24-22(15-35-27(33)29-17(4)5)21(14-34-26(32)28-16(2)3)18(6)31(24)13-25(20)30/h8-11,16-17H,7,12-15H2,1-6H3,(H,28,32)(H,29,33).
What are the key properties of [9-ethyl-1-methyl-3-(propan-2-ylcarbamoyloxymethyl)-4,10-dihydroindolizino[6,7-b]indol-2-yl]methyl N-propan-2-ylcarbamate?
[9-ethyl-1-methyl-3-(propan-2-ylcarbamoyloxymethyl)-4,10-dihydroindolizino[6,7-b]indol-2-yl]methyl N-propan-2-ylcarbamate has a molecular weight of 480.61 g/mol, XLogP of 4.99, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [9-ethyl-1-methyl-3-(propan-2-ylcarbamoyloxymethyl)-4,10-dihydroindolizino[6,7-b]indol-2-yl]methyl N-propan-2-ylcarbamate is sourced from PubChem (CID 71574641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).