tert-butyl 3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]-5-nitroindol-1-yl]propanoate

C33H36N4O6 — CID 164834025

IUPACtert-butyl 3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]-5-nitroindol-1-yl]propanoate
SMILESCN(Cc1cc2cc([N+](=O)[O-])ccc2n1CCC(=O)OC(C)(C)C)N(C)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C33H36N4O6/c1-33(2,3)43-31(38)16-17-36-24(19-22-18-23(37(40)41)14-15-30(22)36)20-34(4)35(5)32(39)42-21-29-27-12-8-6-10-25(27)26-11-7-9-13-28(26)29/h6-15,18-19,29H,16-17,20-21H2,1-5H3
InChIKeyWFGVOENSCHONIX-UHFFFAOYSA-N
MW584.67 g/mol
LogP6.51
Rot. Bonds9

About tert-butyl 3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]-5-nitroindol-1-yl]propanoate

tert-butyl 3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]-5-nitroindol-1-yl]propanoate (PubChem CID 164834025) has the molecular formula C33H36N4O6 and a molecular weight of 584.67 g/mol. Its IUPAC name is tert-butyl 3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]-5-nitroindol-1-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]-5-nitroindol-1-yl]propanoate
PubChem CID164834025
Molecular FormulaC33H36N4O6
Molecular Weight584.67 g/mol
Exact Mass584.26
IUPAC Nametert-butyl 3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]-5-nitroindol-1-yl]propanoate
SMILESCN(Cc1cc2cc([N+](=O)[O-])ccc2n1CCC(=O)OC(C)(C)C)N(C)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C33H36N4O6/c1-33(2,3)43-31(38)16-17-36-24(19-22-18-23(37(40)41)14-15-30(22)36)20-34(4)35(5)32(39)42-21-29-27-12-8-6-10-25(27)26-11-7-9-13-28(26)29/h6-15,18-19,29H,16-17,20-21H2,1-5H3
InChIKeyWFGVOENSCHONIX-UHFFFAOYSA-N
XLogP6.51
TPSA107.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.67
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]-5-nitroindol-1-yl]propanoate with MolForge

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Related Compounds

2-((2-((9H-Fluoren-9-ylmethoxy)carbonyl)-1,2-dimethylhydrazinyl)methyl)-1H-indole-1-propanoic acid
CID 86718980
[fluoro(phosphanyl)phosphanyl] 3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoate
CID 118565643
[fluoro(phosphanylidyne)-lambda5-phosphanyl] 3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoate
CID 118566508
(9H-Fluoren-9-yl)methyl 2-((1-(1-azido-13-oxo-3,6,9-trioxa-12-azapentadecan-15-yl)-1H-indol-2-yl)methyl)-1,2-dimethylhydrazinecarboxylate
CID 146673230
[(2Z,4Z)-1,3,4,5,6-pentafluorohepta-2,4,6-trien-2-yl] 4-[[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]-1-propylindol-5-yl]amino]-4-oxobutanoate
CID 176680147
(9H-Fluoren-9-YL)methyl 5-nitro-1H-indole-1-carboxylate
CID 58962846
(9H-fluoren-9-yl)methyl 1,2-dimethyl-2-((1-(3-oxo-3-(4-oxopiperidin-1-yl)propyl)-1H-indol-2-yl)methyl)hydrazine-1-carboxylate
CID 118109468
9H-fluoren-9-ylmethyl N-[[1-[3-(5-formamidopentylamino)-3-oxopropyl]indol-2-yl]methyl-methylamino]-N-methylcarbamate
CID 118109472
2-[[2-[[2-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]acetyl]amino]acetyl]amino]acetic acid
CID 118109536
9H-fluoren-9-ylmethyl N-[[1-[3-[(6-amino-6-oxohexyl)amino]-3-oxopropyl]indol-2-yl]methyl-methylamino]-N-methylcarbamate
CID 140751586
9H-fluoren-9-ylmethyl N-[[1-(3,11-dioxododecyl)indol-2-yl]methyl-methylamino]-N-methylcarbamate
CID 148748698
9H-fluoren-9-ylmethyl N-[[1-[3-[5-(hexadecanoylamino)pentylamino]-3-oxopropyl]indol-2-yl]methyl-methylamino]-N-methylcarbamate
CID 155184074

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]-5-nitroindol-1-yl]propanoate?
The IUPAC name of tert-butyl 3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]-5-nitroindol-1-yl]propanoate (CID 164834025) is tert-butyl 3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]-5-nitroindol-1-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]-5-nitroindol-1-yl]propanoate?
The canonical SMILES for tert-butyl 3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]-5-nitroindol-1-yl]propanoate is CN(Cc1cc2cc([N+](=O)[O-])ccc2n1CCC(=O)OC(C)(C)C)N(C)C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of tert-butyl 3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]-5-nitroindol-1-yl]propanoate?
The InChIKey is WFGVOENSCHONIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O6/c1-33(2,3)43-31(38)16-17-36-24(19-22-18-23(37(40)41)14-15-30(22)36)20-34(4)35(5)32(39)42-21-29-27-12-8-6-10-25(27)26-11-7-9-13-28(26)29/h6-15,18-19,29H,16-17,20-21H2,1-5H3.
What are the key properties of tert-butyl 3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]-5-nitroindol-1-yl]propanoate?
tert-butyl 3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]-5-nitroindol-1-yl]propanoate has a molecular weight of 584.67 g/mol, XLogP of 6.51, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]-5-nitroindol-1-yl]propanoate is sourced from PubChem (CID 164834025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).