tert-butyl 3-chloro-2-(5-hydroxy-3-pyridinyl)indole-1-carboxylate

C18H17ClN2O3 — CID 141375007

IUPACtert-butyl 3-chloro-2-(5-hydroxy-3-pyridinyl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2cncc(O)c2)c(Cl)c2ccccc21
InChIInChI=1S/C18H17ClN2O3/c1-18(2,3)24-17(23)21-14-7-5-4-6-13(14)15(19)16(21)11-8-12(22)10-20-9-11/h4-10,22H,1-3H3
InChIKeyRTMPRQPFGMINJT-UHFFFAOYSA-N
MW344.80 g/mol
LogP4.85
Rot. Bonds1

About tert-butyl 3-chloro-2-(5-hydroxy-3-pyridinyl)indole-1-carboxylate

tert-butyl 3-chloro-2-(5-hydroxy-3-pyridinyl)indole-1-carboxylate (PubChem CID 141375007) has the molecular formula C18H17ClN2O3 and a molecular weight of 344.80 g/mol. Its IUPAC name is tert-butyl 3-chloro-2-(5-hydroxy-3-pyridinyl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-chloro-2-(5-hydroxy-3-pyridinyl)indole-1-carboxylate
PubChem CID141375007
Molecular FormulaC18H17ClN2O3
Molecular Weight344.80 g/mol
Exact Mass344.09
IUPAC Nametert-butyl 3-chloro-2-(5-hydroxy-3-pyridinyl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2cncc(O)c2)c(Cl)c2ccccc21
InChIInChI=1S/C18H17ClN2O3/c1-18(2,3)24-17(23)21-14-7-5-4-6-13(14)15(19)16(21)11-8-12(22)10-20-9-11/h4-10,22H,1-3H3
InChIKeyRTMPRQPFGMINJT-UHFFFAOYSA-N
XLogP4.85
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-chloro-2-(5-hydroxy-3-pyridinyl)indole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2,3-dichloroindole-1-carboxylate
CID 122227437
tert-butyl 6-chloro-2-(5-hydroxy-3-pyridinyl)indole-1-carboxylate
CID 58215545
tert-butyl 3-methyl-2-[2-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]ethenyl]indole-1-carboxylate
CID 162263594
2-[9-[(2-methylpropan-2-yl)oxycarbonyl]pyrido[3,4-b]indol-3-yl]acetic acid
CID 174682016
tert-butyl pyrido[2,3-b]indole-9-carboxylate
CID 141177264
tert-butyl 2-oxo-4-phenylquinazoline-1-carboxylate
CID 84819280
tert-butyl 2,10,12-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-10-carboxylate
CID 122202526
tert-butyl 1-methyl-3-oxo-1H-furo[3,4-b]indole-4-carboxylate
CID 102142991
tert-butyl 2-hydroxyindole-1-carboxylate
CID 59887114
tert-butyl 2-acetyl-3-fluoroindole-1-carboxylate
CID 133054826
tert-butyl 3-chlorosulfonyl-2-methylindole-1-carboxylate
CID 87196457
tert-butyl 3-iodo-2-[1-(methoxymethyl)indol-2-yl]indole-1-carboxylate
CID 101107067

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-chloro-2-(5-hydroxy-3-pyridinyl)indole-1-carboxylate?
The IUPAC name of tert-butyl 3-chloro-2-(5-hydroxy-3-pyridinyl)indole-1-carboxylate (CID 141375007) is tert-butyl 3-chloro-2-(5-hydroxy-3-pyridinyl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-chloro-2-(5-hydroxy-3-pyridinyl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-chloro-2-(5-hydroxy-3-pyridinyl)indole-1-carboxylate is CC(C)(C)OC(=O)n1c(-c2cncc(O)c2)c(Cl)c2ccccc21.
What is the InChIKey of tert-butyl 3-chloro-2-(5-hydroxy-3-pyridinyl)indole-1-carboxylate?
The InChIKey is RTMPRQPFGMINJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O3/c1-18(2,3)24-17(23)21-14-7-5-4-6-13(14)15(19)16(21)11-8-12(22)10-20-9-11/h4-10,22H,1-3H3.
What are the key properties of tert-butyl 3-chloro-2-(5-hydroxy-3-pyridinyl)indole-1-carboxylate?
tert-butyl 3-chloro-2-(5-hydroxy-3-pyridinyl)indole-1-carboxylate has a molecular weight of 344.80 g/mol, XLogP of 4.85, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-chloro-2-(5-hydroxy-3-pyridinyl)indole-1-carboxylate is sourced from PubChem (CID 141375007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).