tert-butyl N-[2-[6-(3,4-dichloroanilino)-3,3-difluoro-2,4-dihydro-1H-carbazol-9-yl]ethyl]carbamate

C25H27Cl2F2N3O2 — CID 171794157

IUPACtert-butyl N-[2-[6-(3,4-dichloroanilino)-3,3-difluoro-2,4-dihydro-1H-carbazol-9-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCn1c2c(c3cc(Nc4ccc(Cl)c(Cl)c4)ccc31)CC(F)(F)CC2
InChIInChI=1S/C25H27Cl2F2N3O2/c1-24(2,3)34-23(33)30-10-11-32-21-7-5-15(31-16-4-6-19(26)20(27)13-16)12-17(21)18-14-25(28,29)9-8-22(18)32/h4-7,12-13,31H,8-11,14H2,1-3H3,(H,30,33)
InChIKeyKWSCGWKVGAQBJO-UHFFFAOYSA-N
MW510.41 g/mol
LogP7.34
Rot. Bonds5

About tert-butyl N-[2-[6-(3,4-dichloroanilino)-3,3-difluoro-2,4-dihydro-1H-carbazol-9-yl]ethyl]carbamate

tert-butyl N-[2-[6-(3,4-dichloroanilino)-3,3-difluoro-2,4-dihydro-1H-carbazol-9-yl]ethyl]carbamate (PubChem CID 171794157) has the molecular formula C25H27Cl2F2N3O2 and a molecular weight of 510.41 g/mol. Its IUPAC name is tert-butyl N-[2-[6-(3,4-dichloroanilino)-3,3-difluoro-2,4-dihydro-1H-carbazol-9-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[6-(3,4-dichloroanilino)-3,3-difluoro-2,4-dihydro-1H-carbazol-9-yl]ethyl]carbamate
PubChem CID171794157
Molecular FormulaC25H27Cl2F2N3O2
Molecular Weight510.41 g/mol
Exact Mass509.14
IUPAC Nametert-butyl N-[2-[6-(3,4-dichloroanilino)-3,3-difluoro-2,4-dihydro-1H-carbazol-9-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCn1c2c(c3cc(Nc4ccc(Cl)c(Cl)c4)ccc31)CC(F)(F)CC2
InChIInChI=1S/C25H27Cl2F2N3O2/c1-24(2,3)34-23(33)30-10-11-32-21-7-5-15(31-16-4-6-19(26)20(27)13-16)12-17(21)18-14-25(28,29)9-8-22(18)32/h4-7,12-13,31H,8-11,14H2,1-3H3,(H,30,33)
InChIKeyKWSCGWKVGAQBJO-UHFFFAOYSA-N
XLogP7.34
TPSA55.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.41
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-Butyl {1-[3-chloro-1-(3-fluorophenyl)-1H-indol-2-yl]ethyl}carbamate
CID 58565370
tert-butyl N-[6-amino-9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-3-yl]carbamate
CID 89384744
tert-butyl N-[1-[3-chloro-1-(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)indol-2-yl]ethyl]carbamate
CID 123997848
Tert-butyl 3-(3-chloro-6-fluorocarbazol-9-yl)piperidine-1-carboxylate
CID 137447150
tert-butyl (3R)-3-(3-chloro-6-fluorocarbazol-9-yl)piperidine-1-carboxylate
CID 137447164
tert-butyl N-[6-chloro-1-[[3-(trifluoromethyl)phenyl]methyl]indol-5-yl]carbamate
CID 156881402
tert-butyl N-[6-chloro-1-[4-(trifluoromethyl)phenyl]indol-5-yl]carbamate
CID 156881417
tert-butyl N-methyl-N-(4,5,6-trichloro-3-fluoro-9H-carbazol-1-yl)carbamate
CID 163976337
tert-butyl N-[2-[6-chloro-3-(2,4-dichloro-5-fluoroanilino)-9-methyliodanuidylcarbazol-1-yl]ethyl]carbamate
CID 171793182
2-[2-[6-(3,4-Dichloroanilino)-8-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]ethyl]guanidine
CID 171793245
2-[2-[6-(3,4-dichloroanilino)-3,3-difluoro-2,4-dihydro-1H-carbazol-9-yl]ethyl]guanidine
CID 171793317
tert-butyl N-[2-[6-chloro-3-(3-fluoro-4-methylanilino)-9H-carbazol-1-yl]ethyl]carbamate
CID 171793341

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[6-(3,4-dichloroanilino)-3,3-difluoro-2,4-dihydro-1H-carbazol-9-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[6-(3,4-dichloroanilino)-3,3-difluoro-2,4-dihydro-1H-carbazol-9-yl]ethyl]carbamate (CID 171794157) is tert-butyl N-[2-[6-(3,4-dichloroanilino)-3,3-difluoro-2,4-dihydro-1H-carbazol-9-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[6-(3,4-dichloroanilino)-3,3-difluoro-2,4-dihydro-1H-carbazol-9-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[6-(3,4-dichloroanilino)-3,3-difluoro-2,4-dihydro-1H-carbazol-9-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCn1c2c(c3cc(Nc4ccc(Cl)c(Cl)c4)ccc31)CC(F)(F)CC2.
What is the InChIKey of tert-butyl N-[2-[6-(3,4-dichloroanilino)-3,3-difluoro-2,4-dihydro-1H-carbazol-9-yl]ethyl]carbamate?
The InChIKey is KWSCGWKVGAQBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2F2N3O2/c1-24(2,3)34-23(33)30-10-11-32-21-7-5-15(31-16-4-6-19(26)20(27)13-16)12-17(21)18-14-25(28,29)9-8-22(18)32/h4-7,12-13,31H,8-11,14H2,1-3H3,(H,30,33).
What are the key properties of tert-butyl N-[2-[6-(3,4-dichloroanilino)-3,3-difluoro-2,4-dihydro-1H-carbazol-9-yl]ethyl]carbamate?
tert-butyl N-[2-[6-(3,4-dichloroanilino)-3,3-difluoro-2,4-dihydro-1H-carbazol-9-yl]ethyl]carbamate has a molecular weight of 510.41 g/mol, XLogP of 7.34, 5 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-(3,4-dichloroanilino)-3,3-difluoro-2,4-dihydro-1H-carbazol-9-yl]ethyl]carbamate is sourced from PubChem (CID 171794157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).