tert-butyl N-[3-[2-[(4-chloro-1H-indol-3-yl)sulfanyl]phenyl]propyl]-N-methylcarbamate

C23H27ClN2O2S — CID 69025409

IUPACtert-butyl N-[3-[2-[(4-chloro-1H-indol-3-yl)sulfanyl]phenyl]propyl]-N-methylcarbamate
SMILESCN(CCCc1ccccc1Sc1c[nH]c2cccc(Cl)c12)C(=O)OC(C)(C)C
InChIInChI=1S/C23H27ClN2O2S/c1-23(2,3)28-22(27)26(4)14-8-10-16-9-5-6-13-19(16)29-20-15-25-18-12-7-11-17(24)21(18)20/h5-7,9,11-13,15,25H,8,10,14H2,1-4H3
InChIKeyRSPQPHNQIXKKLF-UHFFFAOYSA-N
MW431.00 g/mol
LogP6.77
Rot. Bonds6

About tert-butyl N-[3-[2-[(4-chloro-1H-indol-3-yl)sulfanyl]phenyl]propyl]-N-methylcarbamate

tert-butyl N-[3-[2-[(4-chloro-1H-indol-3-yl)sulfanyl]phenyl]propyl]-N-methylcarbamate (PubChem CID 69025409) has the molecular formula C23H27ClN2O2S and a molecular weight of 431.00 g/mol. Its IUPAC name is tert-butyl N-[3-[2-[(4-chloro-1H-indol-3-yl)sulfanyl]phenyl]propyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-[(4-chloro-1H-indol-3-yl)sulfanyl]phenyl]propyl]-N-methylcarbamate
PubChem CID69025409
Molecular FormulaC23H27ClN2O2S
Molecular Weight431.00 g/mol
Exact Mass430.15
IUPAC Nametert-butyl N-[3-[2-[(4-chloro-1H-indol-3-yl)sulfanyl]phenyl]propyl]-N-methylcarbamate
SMILESCN(CCCc1ccccc1Sc1c[nH]c2cccc(Cl)c12)C(=O)OC(C)(C)C
InChIInChI=1S/C23H27ClN2O2S/c1-23(2,3)28-22(27)26(4)14-8-10-16-9-5-6-13-19(16)29-20-15-25-18-12-7-11-17(24)21(18)20/h5-7,9,11-13,15,25H,8,10,14H2,1-4H3
InChIKeyRSPQPHNQIXKKLF-UHFFFAOYSA-N
XLogP6.77
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.00
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-[(4-chloro-1H-indol-3-yl)sulfanyl]phenyl]propyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-[2-[(4-chloro-1H-indol-3-yl)sulfanyl]phenyl]propyl]-N-methylcarbamate (CID 69025409) is tert-butyl N-[3-[2-[(4-chloro-1H-indol-3-yl)sulfanyl]phenyl]propyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-[2-[(4-chloro-1H-indol-3-yl)sulfanyl]phenyl]propyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-[2-[(4-chloro-1H-indol-3-yl)sulfanyl]phenyl]propyl]-N-methylcarbamate is CN(CCCc1ccccc1Sc1c[nH]c2cccc(Cl)c12)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[2-[(4-chloro-1H-indol-3-yl)sulfanyl]phenyl]propyl]-N-methylcarbamate?
The InChIKey is RSPQPHNQIXKKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O2S/c1-23(2,3)28-22(27)26(4)14-8-10-16-9-5-6-13-19(16)29-20-15-25-18-12-7-11-17(24)21(18)20/h5-7,9,11-13,15,25H,8,10,14H2,1-4H3.
What are the key properties of tert-butyl N-[3-[2-[(4-chloro-1H-indol-3-yl)sulfanyl]phenyl]propyl]-N-methylcarbamate?
tert-butyl N-[3-[2-[(4-chloro-1H-indol-3-yl)sulfanyl]phenyl]propyl]-N-methylcarbamate has a molecular weight of 431.00 g/mol, XLogP of 6.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-[(4-chloro-1H-indol-3-yl)sulfanyl]phenyl]propyl]-N-methylcarbamate is sourced from PubChem (CID 69025409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).