tert-butyl N-[2-(7-chloro-2-methyl-1H-indol-3-yl)ethyl]carbamate

C16H21ClN2O2 — CID 102125235

IUPACtert-butyl N-[2-(7-chloro-2-methyl-1H-indol-3-yl)ethyl]carbamate
SMILESCc1[nH]c2c(Cl)cccc2c1CCNC(=O)OC(C)(C)C
InChIInChI=1S/C16H21ClN2O2/c1-10-11(8-9-18-15(20)21-16(2,3)4)12-6-5-7-13(17)14(12)19-10/h5-7,19H,8-9H2,1-4H3,(H,18,20)
InChIKeyPGTZMXLECAVNPN-UHFFFAOYSA-N
MW308.81 g/mol
LogP4.20
Rot. Bonds3

About tert-butyl N-[2-(7-chloro-2-methyl-1H-indol-3-yl)ethyl]carbamate

tert-butyl N-[2-(7-chloro-2-methyl-1H-indol-3-yl)ethyl]carbamate (PubChem CID 102125235) has the molecular formula C16H21ClN2O2 and a molecular weight of 308.81 g/mol. Its IUPAC name is tert-butyl N-[2-(7-chloro-2-methyl-1H-indol-3-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(7-chloro-2-methyl-1H-indol-3-yl)ethyl]carbamate
PubChem CID102125235
Molecular FormulaC16H21ClN2O2
Molecular Weight308.81 g/mol
Exact Mass308.13
IUPAC Nametert-butyl N-[2-(7-chloro-2-methyl-1H-indol-3-yl)ethyl]carbamate
SMILESCc1[nH]c2c(Cl)cccc2c1CCNC(=O)OC(C)(C)C
InChIInChI=1S/C16H21ClN2O2/c1-10-11(8-9-18-15(20)21-16(2,3)4)12-6-5-7-13(17)14(12)19-10/h5-7,19H,8-9H2,1-4H3,(H,18,20)
InChIKeyPGTZMXLECAVNPN-UHFFFAOYSA-N
XLogP4.20
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-methyl-1,3-benzoxazol-7-yl) N-[2-(7-chloro-2-methyl-1H-indol-3-yl)ethyl]carbamate
CID 68621490
2,4-dichloro-N-[2-(7-chloro-2-methyl-1H-indol-3-yl)ethyl]-5-(dimethylsulfamoyl)benzamide
CID 1262101
tert-butyl N-[2-(2-chloro-6-methylphenoxy)ethyl]carbamate
CID 146282130
tert-butyl N-[2-(3-chloro-2-methylanilino)ethyl]carbamate
CID 112702215
tert-butyl N-[2-[2-(2-chlorophenyl)ethylcarbamoylamino]ethyl]carbamate
CID 108864598
2-chloro-N-[2-(2-methyl-1H-indol-3-yl)ethyl]benzamide
CID 54776329
tert-butyl N-[2-(3-chloro-2-methyl-N-methylsulfonylanilino)ethyl]carbamate
CID 113070014
tert-butyl N-[(1-methyl-3-oxo-2H-isoquinolin-4-yl)methyl]carbamate
CID 118101370
tert-butyl N-[2-(2-amino-6-chloroanilino)ethyl]carbamate
CID 114518019
N-[2-(2,7-dimethyl-1H-indol-3-yl)ethyl]-4-phenoxybenzamide
CID 44624445
tert-butyl N-[2-[1-(2-chlorobenzoyl)indol-3-yl]ethyl]carbamate
CID 130436394
tert-butyl N-[2-[(2,6-dichlorophenyl)methyl]-3-hydroxypropyl]carbamate
CID 106508926

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(7-chloro-2-methyl-1H-indol-3-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(7-chloro-2-methyl-1H-indol-3-yl)ethyl]carbamate (CID 102125235) is tert-butyl N-[2-(7-chloro-2-methyl-1H-indol-3-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(7-chloro-2-methyl-1H-indol-3-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(7-chloro-2-methyl-1H-indol-3-yl)ethyl]carbamate is Cc1[nH]c2c(Cl)cccc2c1CCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-(7-chloro-2-methyl-1H-indol-3-yl)ethyl]carbamate?
The InChIKey is PGTZMXLECAVNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O2/c1-10-11(8-9-18-15(20)21-16(2,3)4)12-6-5-7-13(17)14(12)19-10/h5-7,19H,8-9H2,1-4H3,(H,18,20).
What are the key properties of tert-butyl N-[2-(7-chloro-2-methyl-1H-indol-3-yl)ethyl]carbamate?
tert-butyl N-[2-(7-chloro-2-methyl-1H-indol-3-yl)ethyl]carbamate has a molecular weight of 308.81 g/mol, XLogP of 4.20, 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-(7-chloro-2-methyl-1H-indol-3-yl)ethyl]carbamate is sourced from PubChem (CID 102125235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).