tert-butyl 2-(2-chloro-4-pyridinyl)indole-1-carboxylate;2-(2-chloro-4-pyridinyl)-1H-indole

C31H26Cl2N4O2 — CID 159513606

IUPACtert-butyl 2-(2-chloro-4-pyridinyl)indole-1-carboxylate;2-(2-chloro-4-pyridinyl)-1H-indole
SMILESCC(C)(C)OC(=O)n1c(-c2ccnc(Cl)c2)cc2ccccc21.Clc1cc(-c2cc3ccccc3[nH]2)ccn1
InChIInChI=1S/C18H17ClN2O2.C13H9ClN2/c1-18(2,3)23-17(22)21-14-7-5-4-6-12(14)10-15(21)13-8-9-20-16(19)11-13;14-13-8-10(5-6-15-13)12-7-9-3-1-2-4-11(9)16-12/h4-11H,1-3H3;1-8,16H
InChIKeyMAXDYNPHWUMDIF-UHFFFAOYSA-N
MW557.48 g/mol
LogP9.02
Rot. Bonds2

About tert-butyl 2-(2-chloro-4-pyridinyl)indole-1-carboxylate;2-(2-chloro-4-pyridinyl)-1H-indole

tert-butyl 2-(2-chloro-4-pyridinyl)indole-1-carboxylate;2-(2-chloro-4-pyridinyl)-1H-indole (PubChem CID 159513606) has the molecular formula C31H26Cl2N4O2 and a molecular weight of 557.48 g/mol. Its IUPAC name is tert-butyl 2-(2-chloro-4-pyridinyl)indole-1-carboxylate;2-(2-chloro-4-pyridinyl)-1H-indole.

Molecular Properties

Compound Nametert-butyl 2-(2-chloro-4-pyridinyl)indole-1-carboxylate;2-(2-chloro-4-pyridinyl)-1H-indole
PubChem CID159513606
Molecular FormulaC31H26Cl2N4O2
Molecular Weight557.48 g/mol
Exact Mass556.14
IUPAC Nametert-butyl 2-(2-chloro-4-pyridinyl)indole-1-carboxylate;2-(2-chloro-4-pyridinyl)-1H-indole
SMILESCC(C)(C)OC(=O)n1c(-c2ccnc(Cl)c2)cc2ccccc21.Clc1cc(-c2cc3ccccc3[nH]2)ccn1
InChIInChI=1S/C18H17ClN2O2.C13H9ClN2/c1-18(2,3)23-17(22)21-14-7-5-4-6-12(14)10-15(21)13-8-9-20-16(19)11-13;14-13-8-10(5-6-15-13)12-7-9-3-1-2-4-11(9)16-12/h4-11H,1-3H3;1-8,16H
InChIKeyMAXDYNPHWUMDIF-UHFFFAOYSA-N
XLogP9.02
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.48
LogP ≤ 59.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl 2-(2-chloro-4-pyridinyl)indole-1-carboxylate;2-(2-chloro-4-pyridinyl)-1H-indole with MolForge

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Launch Full Analysis

Related Compounds

(2R)-4-{6-chloro-5-[(E)-2-(pyridin-4-yl)ethenyl]pyridin-3-yl}-1-(1H-indol-3-yl)butan-2-amine
CID 10237709
N-[1-[acetyl-[(2-chlorophenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-piperidin-1-ylpiperidin-1-yl)acetamide
CID 15253734
8-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-(pyridin-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 10001490
8-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-(pyridin-4-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 10001491
3-[(4-chlorophenyl)methyl]-8-[2-(5-fluoro-1H-indol-3-yl)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 10026337
8-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-(pyridin-3-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 10454135
N-[(2S)-1-[acetyl-[(2-chlorophenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-piperidin-1-ylpiperidin-1-yl)acetamide
CID 12096357
6-chloro-2-[2-[2-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)ethoxy]ethyl]-9H-pyrido[3,4-b]indol-2-ium dichloride
CID 25195316
N-(1-((1H-indol-3-yl)methyl)-4-(4-chlorophenyl)piperidin-4-yl)acetamide
CID 44438220
6-chloro-2-[(Z)-4-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)but-2-enyl]-9H-pyrido[3,4-b]indol-2-ium dichloride
CID 44578489
6-chloro-2-[4-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)but-2-ynyl]-9H-pyrido[3,4-b]indol-2-ium dichloride
CID 44578491
6-chloro-2-[6-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)hexyl]-9H-pyrido[3,4-b]indol-2-ium dibromide
CID 44578548

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-chloro-4-pyridinyl)indole-1-carboxylate;2-(2-chloro-4-pyridinyl)-1H-indole?
The IUPAC name of tert-butyl 2-(2-chloro-4-pyridinyl)indole-1-carboxylate;2-(2-chloro-4-pyridinyl)-1H-indole (CID 159513606) is tert-butyl 2-(2-chloro-4-pyridinyl)indole-1-carboxylate;2-(2-chloro-4-pyridinyl)-1H-indole.
What is the SMILES notation for tert-butyl 2-(2-chloro-4-pyridinyl)indole-1-carboxylate;2-(2-chloro-4-pyridinyl)-1H-indole?
The canonical SMILES for tert-butyl 2-(2-chloro-4-pyridinyl)indole-1-carboxylate;2-(2-chloro-4-pyridinyl)-1H-indole is CC(C)(C)OC(=O)n1c(-c2ccnc(Cl)c2)cc2ccccc21.Clc1cc(-c2cc3ccccc3[nH]2)ccn1.
What is the InChIKey of tert-butyl 2-(2-chloro-4-pyridinyl)indole-1-carboxylate;2-(2-chloro-4-pyridinyl)-1H-indole?
The InChIKey is MAXDYNPHWUMDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O2.C13H9ClN2/c1-18(2,3)23-17(22)21-14-7-5-4-6-12(14)10-15(21)13-8-9-20-16(19)11-13;14-13-8-10(5-6-15-13)12-7-9-3-1-2-4-11(9)16-12/h4-11H,1-3H3;1-8,16H.
What are the key properties of tert-butyl 2-(2-chloro-4-pyridinyl)indole-1-carboxylate;2-(2-chloro-4-pyridinyl)-1H-indole?
tert-butyl 2-(2-chloro-4-pyridinyl)indole-1-carboxylate;2-(2-chloro-4-pyridinyl)-1H-indole has a molecular weight of 557.48 g/mol, XLogP of 9.02, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-chloro-4-pyridinyl)indole-1-carboxylate;2-(2-chloro-4-pyridinyl)-1H-indole is sourced from PubChem (CID 159513606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).