tert-butyl N-(6-chloro-2-iodo-1H-indol-4-yl)-N-(1-methylpiperidin-4-yl)carbamate

C19H25ClIN3O2 — CID 130338320

IUPACtert-butyl N-(6-chloro-2-iodo-1H-indol-4-yl)-N-(1-methylpiperidin-4-yl)carbamate
SMILESCN1CCC(N(C(=O)OC(C)(C)C)c2cc(Cl)cc3[nH]c(I)cc23)CC1
InChIInChI=1S/C19H25ClIN3O2/c1-19(2,3)26-18(25)24(13-5-7-23(4)8-6-13)16-10-12(20)9-15-14(16)11-17(21)22-15/h9-11,13,22H,5-8H2,1-4H3
InChIKeyMYWXMOCVWJSVGP-UHFFFAOYSA-N
MW489.79 g/mol
LogP5.26
Rot. Bonds2

About tert-butyl N-(6-chloro-2-iodo-1H-indol-4-yl)-N-(1-methylpiperidin-4-yl)carbamate

tert-butyl N-(6-chloro-2-iodo-1H-indol-4-yl)-N-(1-methylpiperidin-4-yl)carbamate (PubChem CID 130338320) has the molecular formula C19H25ClIN3O2 and a molecular weight of 489.79 g/mol. Its IUPAC name is tert-butyl N-(6-chloro-2-iodo-1H-indol-4-yl)-N-(1-methylpiperidin-4-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(6-chloro-2-iodo-1H-indol-4-yl)-N-(1-methylpiperidin-4-yl)carbamate
PubChem CID130338320
Molecular FormulaC19H25ClIN3O2
Molecular Weight489.79 g/mol
Exact Mass489.07
IUPAC Nametert-butyl N-(6-chloro-2-iodo-1H-indol-4-yl)-N-(1-methylpiperidin-4-yl)carbamate
SMILESCN1CCC(N(C(=O)OC(C)(C)C)c2cc(Cl)cc3[nH]c(I)cc23)CC1
InChIInChI=1S/C19H25ClIN3O2/c1-19(2,3)26-18(25)24(13-5-7-23(4)8-6-13)16-10-12(20)9-15-14(16)11-17(21)22-15/h9-11,13,22H,5-8H2,1-4H3
InChIKeyMYWXMOCVWJSVGP-UHFFFAOYSA-N
XLogP5.26
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.79
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 6-chloro-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 11486060
Ethyl 6-chloro-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 171353295
tert-butyl (S)-(1-(6-chloro-5-fluoro-1H-indol-3-yl)propan-2-yl)carbamate
CID 66965464
ethyl 8-chloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indole-2-carboxylate
CID 705593
Ethyl 1-(4-chlorophenyl)-6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 57887817
Tert-butyl 4-chloro-10-(3-fluorophenyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxylate
CID 58403940
tert-butyl 3-(7-chloro-4-fluoro-1H-indol-2-yl)piperidine-1-carboxylate
CID 67536936
tert-butyl 1-(4-chlorobenzyl)-6-fluoro-1H-indol-4-ylcarbamate
CID 70564826
tert-butyl N-[(2S)-1-(6-chloro-5-fluoro-1H-indol-3-yl)propan-2-yl]carbamate
CID 77212432
tert-butyl N-[(4-chlorophenyl)methyl]-N-(6-fluoro-1H-indol-4-yl)carbamate
CID 123338668
Tert-butyl 4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate
CID 130337976
tert-butyl 4-[2-(trifluoromethyl)-1H-indol-4-yl]piperazine-1-carboxylate
CID 139439684

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(6-chloro-2-iodo-1H-indol-4-yl)-N-(1-methylpiperidin-4-yl)carbamate?
The IUPAC name of tert-butyl N-(6-chloro-2-iodo-1H-indol-4-yl)-N-(1-methylpiperidin-4-yl)carbamate (CID 130338320) is tert-butyl N-(6-chloro-2-iodo-1H-indol-4-yl)-N-(1-methylpiperidin-4-yl)carbamate.
What is the SMILES notation for tert-butyl N-(6-chloro-2-iodo-1H-indol-4-yl)-N-(1-methylpiperidin-4-yl)carbamate?
The canonical SMILES for tert-butyl N-(6-chloro-2-iodo-1H-indol-4-yl)-N-(1-methylpiperidin-4-yl)carbamate is CN1CCC(N(C(=O)OC(C)(C)C)c2cc(Cl)cc3[nH]c(I)cc23)CC1.
What is the InChIKey of tert-butyl N-(6-chloro-2-iodo-1H-indol-4-yl)-N-(1-methylpiperidin-4-yl)carbamate?
The InChIKey is MYWXMOCVWJSVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClIN3O2/c1-19(2,3)26-18(25)24(13-5-7-23(4)8-6-13)16-10-12(20)9-15-14(16)11-17(21)22-15/h9-11,13,22H,5-8H2,1-4H3.
What are the key properties of tert-butyl N-(6-chloro-2-iodo-1H-indol-4-yl)-N-(1-methylpiperidin-4-yl)carbamate?
tert-butyl N-(6-chloro-2-iodo-1H-indol-4-yl)-N-(1-methylpiperidin-4-yl)carbamate has a molecular weight of 489.79 g/mol, XLogP of 5.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(6-chloro-2-iodo-1H-indol-4-yl)-N-(1-methylpiperidin-4-yl)carbamate is sourced from PubChem (CID 130338320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).