tert-butyl N-[2-(6,7-dichloro-3-iodo-1H-indol-2-yl)ethyl]carbamate

C15H17Cl2IN2O2 — CID 170427729

IUPACtert-butyl N-[2-(6,7-dichloro-3-iodo-1H-indol-2-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1[nH]c2c(Cl)c(Cl)ccc2c1I
InChIInChI=1S/C15H17Cl2IN2O2/c1-15(2,3)22-14(21)19-7-6-10-12(18)8-4-5-9(16)11(17)13(8)20-10/h4-5,20H,6-7H2,1-3H3,(H,19,21)
InChIKeyHQZYZNAQSJFEHV-UHFFFAOYSA-N
MW455.12 g/mol
LogP5.15
Rot. Bonds3

About tert-butyl N-[2-(6,7-dichloro-3-iodo-1H-indol-2-yl)ethyl]carbamate

tert-butyl N-[2-(6,7-dichloro-3-iodo-1H-indol-2-yl)ethyl]carbamate (PubChem CID 170427729) has the molecular formula C15H17Cl2IN2O2 and a molecular weight of 455.12 g/mol. Its IUPAC name is tert-butyl N-[2-(6,7-dichloro-3-iodo-1H-indol-2-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(6,7-dichloro-3-iodo-1H-indol-2-yl)ethyl]carbamate
PubChem CID170427729
Molecular FormulaC15H17Cl2IN2O2
Molecular Weight455.12 g/mol
Exact Mass453.97
IUPAC Nametert-butyl N-[2-(6,7-dichloro-3-iodo-1H-indol-2-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1[nH]c2c(Cl)c(Cl)ccc2c1I
InChIInChI=1S/C15H17Cl2IN2O2/c1-15(2,3)22-14(21)19-7-6-10-12(18)8-4-5-9(16)11(17)13(8)20-10/h4-5,20H,6-7H2,1-3H3,(H,19,21)
InChIKeyHQZYZNAQSJFEHV-UHFFFAOYSA-N
XLogP5.15
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.12
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(s)-1-(6,7-Dichloro-1-methyl-1,3,4,5-tetrahydro-2h-pyrido[4,3-b]indol-2-yl)-2-methoxyethan-1-one
CID 170666990
1-(6,7-Dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-methoxyethanone
CID 139388841
(r)-1-(6,7-Dichloro-1-methyl-1,3,4,5-tetrahydro-2h-pyrido[4,3-b]indol-2-yl)-2-methoxyethan-1-one
CID 170666968
1-[(3R)-6,7-dichloro-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone
CID 163227271
1-[(3S)-6,7-dichloro-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone
CID 170666972
6,7-Dichloro-1-methyl-2,3,4,5-tetrahydro-1h-pyrido[4,3-b]indole
CID 163227266
tert-butyl 3-(7-chloro-4-fluoro-3-methyl-1H-indol-2-yl)piperidine-1-carboxylate
CID 67536183
6,7-dichloro-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole;2,2,2-trifluoroacetic acid
CID 69446974
Tert-butyl 6-chloro-7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 139316606
6,7-dichloro-1-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole;2,2,2-trifluoroacetic acid
CID 170170092
2-(6,7-dichloro-2-methyl-1H-indol-3-yl)ethanamine hydrochloride
CID 16495291
1-(6,7-Dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-ethoxyethanone
CID 139387861

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(6,7-dichloro-3-iodo-1H-indol-2-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(6,7-dichloro-3-iodo-1H-indol-2-yl)ethyl]carbamate (CID 170427729) is tert-butyl N-[2-(6,7-dichloro-3-iodo-1H-indol-2-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(6,7-dichloro-3-iodo-1H-indol-2-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(6,7-dichloro-3-iodo-1H-indol-2-yl)ethyl]carbamate is CC(C)(C)OC(=O)NCCc1[nH]c2c(Cl)c(Cl)ccc2c1I.
What is the InChIKey of tert-butyl N-[2-(6,7-dichloro-3-iodo-1H-indol-2-yl)ethyl]carbamate?
The InChIKey is HQZYZNAQSJFEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl2IN2O2/c1-15(2,3)22-14(21)19-7-6-10-12(18)8-4-5-9(16)11(17)13(8)20-10/h4-5,20H,6-7H2,1-3H3,(H,19,21).
What are the key properties of tert-butyl N-[2-(6,7-dichloro-3-iodo-1H-indol-2-yl)ethyl]carbamate?
tert-butyl N-[2-(6,7-dichloro-3-iodo-1H-indol-2-yl)ethyl]carbamate has a molecular weight of 455.12 g/mol, XLogP of 5.15, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(6,7-dichloro-3-iodo-1H-indol-2-yl)ethyl]carbamate is sourced from PubChem (CID 170427729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).