9H-fluoren-9-ylmethyl N-[[1-(3,11-dioxododecyl)indol-2-yl]methyl-methylamino]-N-methylcarbamate

C38H45N3O4 — CID 148748698

IUPAC9H-fluoren-9-ylmethyl N-[[1-(3,11-dioxododecyl)indol-2-yl]methyl-methylamino]-N-methylcarbamate
SMILESCC(=O)CCCCCCCC(=O)CCn1c(CN(C)N(C)C(=O)OCC2c3ccccc3-c3ccccc32)cc2ccccc21
InChIInChI=1S/C38H45N3O4/c1-28(42)15-7-5-4-6-8-17-31(43)23-24-41-30(25-29-16-9-14-22-37(29)41)26-39(2)40(3)38(44)45-27-36-34-20-12-10-18-32(34)33-19-11-13-21-35(33)36/h9-14,16,18-22,25,36H,4-8,15,17,23-24,26-27H2,1-3H3
InChIKeyOEGIXHRVPSNUSA-UHFFFAOYSA-N
MW607.80 g/mol
LogP8.15
Rot. Bonds16

About 9H-fluoren-9-ylmethyl N-[[1-(3,11-dioxododecyl)indol-2-yl]methyl-methylamino]-N-methylcarbamate

9H-fluoren-9-ylmethyl N-[[1-(3,11-dioxododecyl)indol-2-yl]methyl-methylamino]-N-methylcarbamate (PubChem CID 148748698) has the molecular formula C38H45N3O4 and a molecular weight of 607.80 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[[1-(3,11-dioxododecyl)indol-2-yl]methyl-methylamino]-N-methylcarbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[[1-(3,11-dioxododecyl)indol-2-yl]methyl-methylamino]-N-methylcarbamate
PubChem CID148748698
Molecular FormulaC38H45N3O4
Molecular Weight607.80 g/mol
Exact Mass607.34
IUPAC Name9H-fluoren-9-ylmethyl N-[[1-(3,11-dioxododecyl)indol-2-yl]methyl-methylamino]-N-methylcarbamate
SMILESCC(=O)CCCCCCCC(=O)CCn1c(CN(C)N(C)C(=O)OCC2c3ccccc3-c3ccccc32)cc2ccccc21
InChIInChI=1S/C38H45N3O4/c1-28(42)15-7-5-4-6-8-17-31(43)23-24-41-30(25-29-16-9-14-22-37(29)41)26-39(2)40(3)38(44)45-27-36-34-20-12-10-18-32(34)33-19-11-13-21-35(33)36/h9-14,16,18-22,25,36H,4-8,15,17,23-24,26-27H2,1-3H3
InChIKeyOEGIXHRVPSNUSA-UHFFFAOYSA-N
XLogP8.15
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.80
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[[1-(3,11-dioxododecyl)indol-2-yl]methyl-methylamino]-N-methylcarbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[[1-(3,11-dioxododecyl)indol-2-yl]methyl-methylamino]-N-methylcarbamate (CID 148748698) is 9H-fluoren-9-ylmethyl N-[[1-(3,11-dioxododecyl)indol-2-yl]methyl-methylamino]-N-methylcarbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[[1-(3,11-dioxododecyl)indol-2-yl]methyl-methylamino]-N-methylcarbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[[1-(3,11-dioxododecyl)indol-2-yl]methyl-methylamino]-N-methylcarbamate is CC(=O)CCCCCCCC(=O)CCn1c(CN(C)N(C)C(=O)OCC2c3ccccc3-c3ccccc32)cc2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[[1-(3,11-dioxododecyl)indol-2-yl]methyl-methylamino]-N-methylcarbamate?
The InChIKey is OEGIXHRVPSNUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45N3O4/c1-28(42)15-7-5-4-6-8-17-31(43)23-24-41-30(25-29-16-9-14-22-37(29)41)26-39(2)40(3)38(44)45-27-36-34-20-12-10-18-32(34)33-19-11-13-21-35(33)36/h9-14,16,18-22,25,36H,4-8,15,17,23-24,26-27H2,1-3H3.
What are the key properties of 9H-fluoren-9-ylmethyl N-[[1-(3,11-dioxododecyl)indol-2-yl]methyl-methylamino]-N-methylcarbamate?
9H-fluoren-9-ylmethyl N-[[1-(3,11-dioxododecyl)indol-2-yl]methyl-methylamino]-N-methylcarbamate has a molecular weight of 607.80 g/mol, XLogP of 8.15, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[[1-(3,11-dioxododecyl)indol-2-yl]methyl-methylamino]-N-methylcarbamate is sourced from PubChem (CID 148748698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).