tert-butyl N-[2-[6-(3,4-dichloroanilino)-8-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]ethyl]carbamate

C25H28Cl2FN3O2 — CID 171793941

IUPACtert-butyl N-[2-[6-(3,4-dichloroanilino)-8-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCn1c2c(c3cc(Nc4ccc(Cl)c(Cl)c4)cc(F)c31)CCCC2
InChIInChI=1S/C25H28Cl2FN3O2/c1-25(2,3)33-24(32)29-10-11-31-22-7-5-4-6-17(22)18-12-16(14-21(28)23(18)31)30-15-8-9-19(26)20(27)13-15/h8-9,12-14,30H,4-7,10-11H2,1-3H3,(H,29,32)
InChIKeyALFMVAVYUVTILH-UHFFFAOYSA-N
MW492.42 g/mol
LogP7.23
Rot. Bonds5

About tert-butyl N-[2-[6-(3,4-dichloroanilino)-8-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]ethyl]carbamate

tert-butyl N-[2-[6-(3,4-dichloroanilino)-8-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]ethyl]carbamate (PubChem CID 171793941) has the molecular formula C25H28Cl2FN3O2 and a molecular weight of 492.42 g/mol. Its IUPAC name is tert-butyl N-[2-[6-(3,4-dichloroanilino)-8-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[6-(3,4-dichloroanilino)-8-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]ethyl]carbamate
PubChem CID171793941
Molecular FormulaC25H28Cl2FN3O2
Molecular Weight492.42 g/mol
Exact Mass491.15
IUPAC Nametert-butyl N-[2-[6-(3,4-dichloroanilino)-8-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCn1c2c(c3cc(Nc4ccc(Cl)c(Cl)c4)cc(F)c31)CCCC2
InChIInChI=1S/C25H28Cl2FN3O2/c1-25(2,3)33-24(32)29-10-11-31-22-7-5-4-6-17(22)18-12-16(14-21(28)23(18)31)30-15-8-9-19(26)20(27)13-15/h8-9,12-14,30H,4-7,10-11H2,1-3H3,(H,29,32)
InChIKeyALFMVAVYUVTILH-UHFFFAOYSA-N
XLogP7.23
TPSA55.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.42
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[6-(3,4-dichloroanilino)-8-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]ethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-(6-chloro-5-fluoroindol-1-yl)propan-2-yl]carbamate
CID 10958374
ethyl N-[2-[4-[6-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]carbamate
CID 14947117
Propan-2-yl 6-chloro-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 57887792
Propan-2-yl 6-chloro-1-(3-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 57887831
tert-Butyl {1-[3-chloro-1-(3-fluorophenyl)-1H-indol-2-yl]ethyl}carbamate
CID 58565370
ethyl N-[9-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydrocarbazol-3-yl]carbamate
CID 70916995
methyl N-[6-amino-9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-3-yl]carbamate
CID 89098768
N-[6-amino-8-chloro-9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide
CID 89098786
N-[6-amino-7-chloro-9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide
CID 89384735
tert-butyl N-[6-amino-9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-3-yl]carbamate
CID 89384744
N-[6-amino-5-chloro-9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide
CID 89384963
tert-butyl N-[(3S)-6-fluoro-9-propyl-1,2,3,4-tetrahydrocarbazol-3-yl]carbamate
CID 89431980

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[6-(3,4-dichloroanilino)-8-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[6-(3,4-dichloroanilino)-8-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]ethyl]carbamate (CID 171793941) is tert-butyl N-[2-[6-(3,4-dichloroanilino)-8-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[6-(3,4-dichloroanilino)-8-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[6-(3,4-dichloroanilino)-8-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCn1c2c(c3cc(Nc4ccc(Cl)c(Cl)c4)cc(F)c31)CCCC2.
What is the InChIKey of tert-butyl N-[2-[6-(3,4-dichloroanilino)-8-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]ethyl]carbamate?
The InChIKey is ALFMVAVYUVTILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2FN3O2/c1-25(2,3)33-24(32)29-10-11-31-22-7-5-4-6-17(22)18-12-16(14-21(28)23(18)31)30-15-8-9-19(26)20(27)13-15/h8-9,12-14,30H,4-7,10-11H2,1-3H3,(H,29,32).
What are the key properties of tert-butyl N-[2-[6-(3,4-dichloroanilino)-8-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]ethyl]carbamate?
tert-butyl N-[2-[6-(3,4-dichloroanilino)-8-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]ethyl]carbamate has a molecular weight of 492.42 g/mol, XLogP of 7.23, 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)-8-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]ethyl]carbamate is sourced from PubChem (CID 171793941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).