tert-butyl N-[2-[6-chloro-3-(2,4-dichloro-5-fluoroanilino)-9-methyliodanuidylcarbazol-1-yl]ethyl]carbamate

C26H25Cl3FIN3O2- — CID 171793182

IUPACtert-butyl N-[2-[6-chloro-3-(2,4-dichloro-5-fluoroanilino)-9-methyliodanuidylcarbazol-1-yl]ethyl]carbamate
SMILESC[I-]n1c2ccc(Cl)cc2c2cc(Nc3cc(F)c(Cl)cc3Cl)cc(CCNC(=O)OC(C)(C)C)c21
InChIInChI=1S/C26H25Cl3FIN3O2/c1-26(2,3)36-25(35)32-8-7-14-9-16(33-22-13-21(30)19(28)12-20(22)29)11-18-17-10-15(27)5-6-23(17)34(31-4)24(14)18/h5-6,9-13,33H,7-8H2,1-4H3,(H,32,35)/q-1
InChIKeyNSBYDBBKBMZNPL-UHFFFAOYSA-N
MW663.77 g/mol
LogP5.19
Rot. Bonds6

About tert-butyl N-[2-[6-chloro-3-(2,4-dichloro-5-fluoroanilino)-9-methyliodanuidylcarbazol-1-yl]ethyl]carbamate

tert-butyl N-[2-[6-chloro-3-(2,4-dichloro-5-fluoroanilino)-9-methyliodanuidylcarbazol-1-yl]ethyl]carbamate (PubChem CID 171793182) has the molecular formula C26H25Cl3FIN3O2- and a molecular weight of 663.77 g/mol. Its IUPAC name is tert-butyl N-[2-[6-chloro-3-(2,4-dichloro-5-fluoroanilino)-9-methyliodanuidylcarbazol-1-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[6-chloro-3-(2,4-dichloro-5-fluoroanilino)-9-methyliodanuidylcarbazol-1-yl]ethyl]carbamate
PubChem CID171793182
Molecular FormulaC26H25Cl3FIN3O2-
Molecular Weight663.77 g/mol
Exact Mass662.00
IUPAC Nametert-butyl N-[2-[6-chloro-3-(2,4-dichloro-5-fluoroanilino)-9-methyliodanuidylcarbazol-1-yl]ethyl]carbamate
SMILESC[I-]n1c2ccc(Cl)cc2c2cc(Nc3cc(F)c(Cl)cc3Cl)cc(CCNC(=O)OC(C)(C)C)c21
InChIInChI=1S/C26H25Cl3FIN3O2/c1-26(2,3)36-25(35)32-8-7-14-9-16(33-22-13-21(30)19(28)12-20(22)29)11-18-17-10-15(27)5-6-23(17)34(31-4)24(14)18/h5-6,9-13,33H,7-8H2,1-4H3,(H,32,35)/q-1
InChIKeyNSBYDBBKBMZNPL-UHFFFAOYSA-N
XLogP5.19
TPSA55.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.77
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[6-chloro-3-(2,4-dichloro-5-fluoroanilino)-9-methyliodanuidylcarbazol-1-yl]ethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[6-amino-8-chloro-9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide
CID 89098786
tert-butyl N-[2-[4-chloro-2-fluoro-5-(1H-indol-2-yl)phenyl]ethyl]carbamate
CID 171644161
tert-butyl 2-[2-[6-chloro-3-(3-fluoro-4-methylanilino)-9H-carbazol-1-yl]ethylamino]-3-fluoroazirine-1-carboxylate
CID 171793246
tert-butyl N-[2-[6-chloro-3-(3-fluoro-4-methylanilino)-9H-carbazol-1-yl]ethyl]carbamate
CID 171793341
tert-butyl N-[2-[6-chloro-3-(2,4-dichloro-5-fluoroanilino)-9H-carbazol-1-yl]ethyl]carbamate
CID 171793357
2-[2-[6-chloro-3-(2,4-dichloro-5-fluoroanilino)-9H-carbazol-1-yl]ethyl]guanidine
CID 171793422
1-(2-aminoethyl)-6-chloro-N-(2,4-dichloro-5-fluorophenyl)-9H-carbazol-3-amine
CID 171793488
tert-butyl N-[2-[6-chloro-3-(4-chloro-3-fluoroanilino)-9H-carbazol-1-yl]ethyl]carbamate
CID 171793639
tert-butyl N-[2-[6-chloro-3-(cyclohexylamino)-9-iodosulfanylcarbazol-1-yl]ethyl]-N-fluorocarbamate
CID 171793655
N'-[2-[6-chloro-3-(2,4-dichloro-5-fluoroanilino)-9H-carbazol-1-yl]ethyl]methanimidamide
CID 171793872
tert-butyl N-[2-[6-(3,4-dichloroanilino)-8-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]ethyl]carbamate
CID 171793941
tert-butyl N-[2-[6-chloro-3-(2,4-dichloro-5-fluoroanilino)-9-(4-methylphenyl)sulfonylcarbazol-1-yl]ethyl]carbamate
CID 171793979

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[6-chloro-3-(2,4-dichloro-5-fluoroanilino)-9-methyliodanuidylcarbazol-1-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[6-chloro-3-(2,4-dichloro-5-fluoroanilino)-9-methyliodanuidylcarbazol-1-yl]ethyl]carbamate (CID 171793182) is tert-butyl N-[2-[6-chloro-3-(2,4-dichloro-5-fluoroanilino)-9-methyliodanuidylcarbazol-1-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[6-chloro-3-(2,4-dichloro-5-fluoroanilino)-9-methyliodanuidylcarbazol-1-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[6-chloro-3-(2,4-dichloro-5-fluoroanilino)-9-methyliodanuidylcarbazol-1-yl]ethyl]carbamate is C[I-]n1c2ccc(Cl)cc2c2cc(Nc3cc(F)c(Cl)cc3Cl)cc(CCNC(=O)OC(C)(C)C)c21.
What is the InChIKey of tert-butyl N-[2-[6-chloro-3-(2,4-dichloro-5-fluoroanilino)-9-methyliodanuidylcarbazol-1-yl]ethyl]carbamate?
The InChIKey is NSBYDBBKBMZNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl3FIN3O2/c1-26(2,3)36-25(35)32-8-7-14-9-16(33-22-13-21(30)19(28)12-20(22)29)11-18-17-10-15(27)5-6-23(17)34(31-4)24(14)18/h5-6,9-13,33H,7-8H2,1-4H3,(H,32,35)/q-1.
What are the key properties of tert-butyl N-[2-[6-chloro-3-(2,4-dichloro-5-fluoroanilino)-9-methyliodanuidylcarbazol-1-yl]ethyl]carbamate?
tert-butyl N-[2-[6-chloro-3-(2,4-dichloro-5-fluoroanilino)-9-methyliodanuidylcarbazol-1-yl]ethyl]carbamate has a molecular weight of 663.77 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[6-chloro-3-(2,4-dichloro-5-fluoroanilino)-9-methyliodanuidylcarbazol-1-yl]ethyl]carbamate is sourced from PubChem (CID 171793182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).