tert-butyl N-[2-[6-chloro-3-(3-fluoro-4-methylanilino)-9H-carbazol-1-yl]ethyl]carbamate

C26H27ClFN3O2 — CID 171793341

IUPACtert-butyl N-[2-[6-chloro-3-(3-fluoro-4-methylanilino)-9H-carbazol-1-yl]ethyl]carbamate
SMILESCc1ccc(Nc2cc(CCNC(=O)OC(C)(C)C)c3[nH]c4ccc(Cl)cc4c3c2)cc1F
InChIInChI=1S/C26H27ClFN3O2/c1-15-5-7-18(14-22(15)28)30-19-11-16(9-10-29-25(32)33-26(2,3)4)24-21(13-19)20-12-17(27)6-8-23(20)31-24/h5-8,11-14,30-31H,9-10H2,1-4H3,(H,29,32)
InChIKeyBNYJEIPSNHUFDM-UHFFFAOYSA-N
MW467.97 g/mol
LogP7.23
Rot. Bonds5

About tert-butyl N-[2-[6-chloro-3-(3-fluoro-4-methylanilino)-9H-carbazol-1-yl]ethyl]carbamate

tert-butyl N-[2-[6-chloro-3-(3-fluoro-4-methylanilino)-9H-carbazol-1-yl]ethyl]carbamate (PubChem CID 171793341) has the molecular formula C26H27ClFN3O2 and a molecular weight of 467.97 g/mol. Its IUPAC name is tert-butyl N-[2-[6-chloro-3-(3-fluoro-4-methylanilino)-9H-carbazol-1-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[6-chloro-3-(3-fluoro-4-methylanilino)-9H-carbazol-1-yl]ethyl]carbamate
PubChem CID171793341
Molecular FormulaC26H27ClFN3O2
Molecular Weight467.97 g/mol
Exact Mass467.18
IUPAC Nametert-butyl N-[2-[6-chloro-3-(3-fluoro-4-methylanilino)-9H-carbazol-1-yl]ethyl]carbamate
SMILESCc1ccc(Nc2cc(CCNC(=O)OC(C)(C)C)c3[nH]c4ccc(Cl)cc4c3c2)cc1F
InChIInChI=1S/C26H27ClFN3O2/c1-15-5-7-18(14-22(15)28)30-19-11-16(9-10-29-25(32)33-26(2,3)4)24-21(13-19)20-12-17(27)6-8-23(20)31-24/h5-8,11-14,30-31H,9-10H2,1-4H3,(H,29,32)
InChIKeyBNYJEIPSNHUFDM-UHFFFAOYSA-N
XLogP7.23
TPSA66.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.97
LogP ≤ 57.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(6-chloro-9H-carbazol-1-yl)phenyl]acetamide
CID 145970900
Ethyl 6-chloro-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 11234128
Ethyl 6-chloro-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 57888013
Ethyl 6-chloro-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 57888151
Ethyl 1-benzyl-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 57888164
Ethyl 6-chloro-1-(3-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 57888344
Ethyl 6-chloro-1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 57888421
Ethyl 6-chloro-1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 57888449
N-[2-(5-chloro-2-phenyl-1H-indol-3-yl)ethyl]acetamide
CID 4715062
methyl N-[2-[2-[C-(4-chlorophenyl)-N-methylcarbonimidoyl]-1H-indol-3-yl]ethyl]carbamate
CID 155517000
tert-butyl N-[2-[2-[difluoro-[3-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]ethyl]carbamate
CID 177850060
tert-butyl N-[(2R)-1-phenyl-3-(2-phenyl-1H-indol-3-yl)propan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[6-chloro-3-(3-fluoro-4-methylanilino)-9H-carbazol-1-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[6-chloro-3-(3-fluoro-4-methylanilino)-9H-carbazol-1-yl]ethyl]carbamate (CID 171793341) is tert-butyl N-[2-[6-chloro-3-(3-fluoro-4-methylanilino)-9H-carbazol-1-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[6-chloro-3-(3-fluoro-4-methylanilino)-9H-carbazol-1-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[6-chloro-3-(3-fluoro-4-methylanilino)-9H-carbazol-1-yl]ethyl]carbamate is Cc1ccc(Nc2cc(CCNC(=O)OC(C)(C)C)c3[nH]c4ccc(Cl)cc4c3c2)cc1F.
What is the InChIKey of tert-butyl N-[2-[6-chloro-3-(3-fluoro-4-methylanilino)-9H-carbazol-1-yl]ethyl]carbamate?
The InChIKey is BNYJEIPSNHUFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFN3O2/c1-15-5-7-18(14-22(15)28)30-19-11-16(9-10-29-25(32)33-26(2,3)4)24-21(13-19)20-12-17(27)6-8-23(20)31-24/h5-8,11-14,30-31H,9-10H2,1-4H3,(H,29,32).
What are the key properties of tert-butyl N-[2-[6-chloro-3-(3-fluoro-4-methylanilino)-9H-carbazol-1-yl]ethyl]carbamate?
tert-butyl N-[2-[6-chloro-3-(3-fluoro-4-methylanilino)-9H-carbazol-1-yl]ethyl]carbamate has a molecular weight of 467.97 g/mol, XLogP of 7.23, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[6-chloro-3-(3-fluoro-4-methylanilino)-9H-carbazol-1-yl]ethyl]carbamate is sourced from PubChem (CID 171793341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).