2-chloroethyl N-[1-(1H-indol-3-yl)propan-2-yl]carbamate

C14H17ClN2O2 — CID 2827474

IUPAC2-chloroethyl N-[1-(1H-indol-3-yl)propan-2-yl]carbamate
SMILESCC(Cc1c[nH]c2ccccc12)NC(=O)OCCCl
InChIInChI=1S/C14H17ClN2O2/c1-10(17-14(18)19-7-6-15)8-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16H,6-8H2,1H3,(H,17,18)
InChIKeyYXUIWPHGOSIKIF-UHFFFAOYSA-N
MW280.76 g/mol
LogP3.06
Rot. Bonds5

About 2-chloroethyl N-[1-(1H-indol-3-yl)propan-2-yl]carbamate

2-chloroethyl N-[1-(1H-indol-3-yl)propan-2-yl]carbamate (PubChem CID 2827474) has the molecular formula C14H17ClN2O2 and a molecular weight of 280.76 g/mol. Its IUPAC name is 2-chloroethyl N-[1-(1H-indol-3-yl)propan-2-yl]carbamate.

Molecular Properties

Compound Name2-chloroethyl N-[1-(1H-indol-3-yl)propan-2-yl]carbamate
PubChem CID2827474
Molecular FormulaC14H17ClN2O2
Molecular Weight280.76 g/mol
Exact Mass280.10
IUPAC Name2-chloroethyl N-[1-(1H-indol-3-yl)propan-2-yl]carbamate
SMILESCC(Cc1c[nH]c2ccccc12)NC(=O)OCCCl
InChIInChI=1S/C14H17ClN2O2/c1-10(17-14(18)19-7-6-15)8-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16H,6-8H2,1H3,(H,17,18)
InChIKeyYXUIWPHGOSIKIF-UHFFFAOYSA-N
XLogP3.06
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.76
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl N-[1-(1H-indol-3-yl)propan-2-yl]carbamate?
The IUPAC name of 2-chloroethyl N-[1-(1H-indol-3-yl)propan-2-yl]carbamate (CID 2827474) is 2-chloroethyl N-[1-(1H-indol-3-yl)propan-2-yl]carbamate.
What is the SMILES notation for 2-chloroethyl N-[1-(1H-indol-3-yl)propan-2-yl]carbamate?
The canonical SMILES for 2-chloroethyl N-[1-(1H-indol-3-yl)propan-2-yl]carbamate is CC(Cc1c[nH]c2ccccc12)NC(=O)OCCCl.
What is the InChIKey of 2-chloroethyl N-[1-(1H-indol-3-yl)propan-2-yl]carbamate?
The InChIKey is YXUIWPHGOSIKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O2/c1-10(17-14(18)19-7-6-15)8-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16H,6-8H2,1H3,(H,17,18).
What are the key properties of 2-chloroethyl N-[1-(1H-indol-3-yl)propan-2-yl]carbamate?
2-chloroethyl N-[1-(1H-indol-3-yl)propan-2-yl]carbamate has a molecular weight of 280.76 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl N-[1-(1H-indol-3-yl)propan-2-yl]carbamate is sourced from PubChem (CID 2827474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).