tert-butyl N-[2-(4-chloro-2-methoxy-3-pyridinyl)-1H-indol-6-yl]carbamate

C19H20ClN3O3 — CID 90102920

IUPACtert-butyl N-[2-(4-chloro-2-methoxy-3-pyridinyl)-1H-indol-6-yl]carbamate
SMILESCOc1nccc(Cl)c1-c1cc2ccc(NC(=O)OC(C)(C)C)cc2[nH]1
InChIInChI=1S/C19H20ClN3O3/c1-19(2,3)26-18(24)22-12-6-5-11-9-15(23-14(11)10-12)16-13(20)7-8-21-17(16)25-4/h5-10,23H,1-4H3,(H,22,24)
InChIKeyOTORAJINFFKBCW-UHFFFAOYSA-N
MW373.84 g/mol
LogP5.24
Rot. Bonds3

About tert-butyl N-[2-(4-chloro-2-methoxy-3-pyridinyl)-1H-indol-6-yl]carbamate

tert-butyl N-[2-(4-chloro-2-methoxy-3-pyridinyl)-1H-indol-6-yl]carbamate (PubChem CID 90102920) has the molecular formula C19H20ClN3O3 and a molecular weight of 373.84 g/mol. Its IUPAC name is tert-butyl N-[2-(4-chloro-2-methoxy-3-pyridinyl)-1H-indol-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(4-chloro-2-methoxy-3-pyridinyl)-1H-indol-6-yl]carbamate
PubChem CID90102920
Molecular FormulaC19H20ClN3O3
Molecular Weight373.84 g/mol
Exact Mass373.12
IUPAC Nametert-butyl N-[2-(4-chloro-2-methoxy-3-pyridinyl)-1H-indol-6-yl]carbamate
SMILESCOc1nccc(Cl)c1-c1cc2ccc(NC(=O)OC(C)(C)C)cc2[nH]1
InChIInChI=1S/C19H20ClN3O3/c1-19(2,3)26-18(24)22-12-6-5-11-9-15(23-14(11)10-12)16-13(20)7-8-21-17(16)25-4/h5-10,23H,1-4H3,(H,22,24)
InChIKeyOTORAJINFFKBCW-UHFFFAOYSA-N
XLogP5.24
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.84
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4-chloro-2-methoxy-3-pyridinyl)-1H-indol-6-yl]carbamate?
The IUPAC name of tert-butyl N-[2-(4-chloro-2-methoxy-3-pyridinyl)-1H-indol-6-yl]carbamate (CID 90102920) is tert-butyl N-[2-(4-chloro-2-methoxy-3-pyridinyl)-1H-indol-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(4-chloro-2-methoxy-3-pyridinyl)-1H-indol-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-(4-chloro-2-methoxy-3-pyridinyl)-1H-indol-6-yl]carbamate is COc1nccc(Cl)c1-c1cc2ccc(NC(=O)OC(C)(C)C)cc2[nH]1.
What is the InChIKey of tert-butyl N-[2-(4-chloro-2-methoxy-3-pyridinyl)-1H-indol-6-yl]carbamate?
The InChIKey is OTORAJINFFKBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O3/c1-19(2,3)26-18(24)22-12-6-5-11-9-15(23-14(11)10-12)16-13(20)7-8-21-17(16)25-4/h5-10,23H,1-4H3,(H,22,24).
What are the key properties of tert-butyl N-[2-(4-chloro-2-methoxy-3-pyridinyl)-1H-indol-6-yl]carbamate?
tert-butyl N-[2-(4-chloro-2-methoxy-3-pyridinyl)-1H-indol-6-yl]carbamate has a molecular weight of 373.84 g/mol, XLogP of 5.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(4-chloro-2-methoxy-3-pyridinyl)-1H-indol-6-yl]carbamate is sourced from PubChem (CID 90102920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).