tert-butyl N-[(2S)-1-(6-chloro-1H-indol-2-yl)propan-2-yl]carbamate

C16H21ClN2O2 — CID 70201704

IUPACtert-butyl N-[(2S)-1-(6-chloro-1H-indol-2-yl)propan-2-yl]carbamate
SMILESC[C@@H](Cc1cc2ccc(Cl)cc2[nH]1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H21ClN2O2/c1-10(18-15(20)21-16(2,3)4)7-13-8-11-5-6-12(17)9-14(11)19-13/h5-6,8-10,19H,7H2,1-4H3,(H,18,20)/t10-/m0/s1
InChIKeyZZFAOIJNVAEGFH-JTQLQIEISA-N
MW308.81 g/mol
LogP4.28
Rot. Bonds3

About tert-butyl N-[(2S)-1-(6-chloro-1H-indol-2-yl)propan-2-yl]carbamate

tert-butyl N-[(2S)-1-(6-chloro-1H-indol-2-yl)propan-2-yl]carbamate (PubChem CID 70201704) has the molecular formula C16H21ClN2O2 and a molecular weight of 308.81 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(6-chloro-1H-indol-2-yl)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(6-chloro-1H-indol-2-yl)propan-2-yl]carbamate
PubChem CID70201704
Molecular FormulaC16H21ClN2O2
Molecular Weight308.81 g/mol
Exact Mass308.13
IUPAC Nametert-butyl N-[(2S)-1-(6-chloro-1H-indol-2-yl)propan-2-yl]carbamate
SMILESC[C@@H](Cc1cc2ccc(Cl)cc2[nH]1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H21ClN2O2/c1-10(18-15(20)21-16(2,3)4)7-13-8-11-5-6-12(17)9-14(11)19-13/h5-6,8-10,19H,7H2,1-4H3,(H,18,20)/t10-/m0/s1
InChIKeyZZFAOIJNVAEGFH-JTQLQIEISA-N
XLogP4.28
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 ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(6-chloro-1H-indol-2-yl)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(6-chloro-1H-indol-2-yl)propan-2-yl]carbamate (CID 70201704) is tert-butyl N-[(2S)-1-(6-chloro-1H-indol-2-yl)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(6-chloro-1H-indol-2-yl)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(6-chloro-1H-indol-2-yl)propan-2-yl]carbamate is C[C@@H](Cc1cc2ccc(Cl)cc2[nH]1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-(6-chloro-1H-indol-2-yl)propan-2-yl]carbamate?
The InChIKey is ZZFAOIJNVAEGFH-JTQLQIEISA-N. The full InChI is InChI=1S/C16H21ClN2O2/c1-10(18-15(20)21-16(2,3)4)7-13-8-11-5-6-12(17)9-14(11)19-13/h5-6,8-10,19H,7H2,1-4H3,(H,18,20)/t10-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(6-chloro-1H-indol-2-yl)propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(6-chloro-1H-indol-2-yl)propan-2-yl]carbamate has a molecular weight of 308.81 g/mol, XLogP of 4.28, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(6-chloro-1H-indol-2-yl)propan-2-yl]carbamate is sourced from PubChem (CID 70201704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).