N-(1-azabicyclo[2.2.2]octan-3-yl)-4-chloro-1H-indole-2-carboxamide;5-chloro-1H-indole-2-carboxylic acid

C25H24Cl2N4O3 — CID 159630256

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-4-chloro-1H-indole-2-carboxamide;5-chloro-1H-indole-2-carboxylic acid
SMILESO=C(NC1CN2CCC1CC2)c1cc2c(Cl)cccc2[nH]1.O=C(O)c1cc2cc(Cl)ccc2[nH]1
InChIInChI=1S/C16H18ClN3O.C9H6ClNO2/c17-12-2-1-3-13-11(12)8-14(18-13)16(21)19-15-9-20-6-4-10(15)5-7-20;10-6-1-2-7-5(3-6)4-8(11-7)9(12)13/h1-3,8,10,15,18H,4-7,9H2,(H,19,21);1-4,11H,(H,12,13)
InChIKeyMPAKAWLUGMMIPY-UHFFFAOYSA-N
MW499.40 g/mol
LogP5.16
Rot. Bonds3

About N-(1-azabicyclo[2.2.2]octan-3-yl)-4-chloro-1H-indole-2-carboxamide;5-chloro-1H-indole-2-carboxylic acid

N-(1-azabicyclo[2.2.2]octan-3-yl)-4-chloro-1H-indole-2-carboxamide;5-chloro-1H-indole-2-carboxylic acid (PubChem CID 159630256) has the molecular formula C25H24Cl2N4O3 and a molecular weight of 499.40 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-4-chloro-1H-indole-2-carboxamide;5-chloro-1H-indole-2-carboxylic acid.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-4-chloro-1H-indole-2-carboxamide;5-chloro-1H-indole-2-carboxylic acid
PubChem CID159630256
Molecular FormulaC25H24Cl2N4O3
Molecular Weight499.40 g/mol
Exact Mass498.12
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-4-chloro-1H-indole-2-carboxamide;5-chloro-1H-indole-2-carboxylic acid
SMILESO=C(NC1CN2CCC1CC2)c1cc2c(Cl)cccc2[nH]1.O=C(O)c1cc2cc(Cl)ccc2[nH]1
InChIInChI=1S/C16H18ClN3O.C9H6ClNO2/c17-12-2-1-3-13-11(12)8-14(18-13)16(21)19-15-9-20-6-4-10(15)5-7-20;10-6-1-2-7-5(3-6)4-8(11-7)9(12)13/h1-3,8,10,15,18H,4-7,9H2,(H,19,21);1-4,11H,(H,12,13)
InChIKeyMPAKAWLUGMMIPY-UHFFFAOYSA-N
XLogP5.16
TPSA101.22 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.40
LogP ≤ 55.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

GV-196771
CID 6913185
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5-chloro-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1H-indole-2-carboxylic acid
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CID 127043053
5-chloro-3-[(E)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]anilino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid
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5-chloro-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indole-2-carboxylic Acid
CID 1547995
4,6-dichloro-3-[(E)-3-oxo-2-phenyl-3-(2-phenylethylamino)prop-1-enyl]-1H-indole-2-carboxylic acid
CID 11167513
3-[(E)-3-(benzylamino)-3-oxo-2-phenylprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylic acid
CID 11363281
4,6-dichloro-3-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]-1H-indole-2-carboxylic acid
CID 44388392
5-chloro-3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-1H-indole-2-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-chloro-1H-indole-2-carboxamide;5-chloro-1H-indole-2-carboxylic acid?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-chloro-1H-indole-2-carboxamide;5-chloro-1H-indole-2-carboxylic acid (CID 159630256) is N-(1-azabicyclo[2.2.2]octan-3-yl)-4-chloro-1H-indole-2-carboxamide;5-chloro-1H-indole-2-carboxylic acid.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-4-chloro-1H-indole-2-carboxamide;5-chloro-1H-indole-2-carboxylic acid?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-4-chloro-1H-indole-2-carboxamide;5-chloro-1H-indole-2-carboxylic acid is O=C(NC1CN2CCC1CC2)c1cc2c(Cl)cccc2[nH]1.O=C(O)c1cc2cc(Cl)ccc2[nH]1.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-chloro-1H-indole-2-carboxamide;5-chloro-1H-indole-2-carboxylic acid?
The InChIKey is MPAKAWLUGMMIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O.C9H6ClNO2/c17-12-2-1-3-13-11(12)8-14(18-13)16(21)19-15-9-20-6-4-10(15)5-7-20;10-6-1-2-7-5(3-6)4-8(11-7)9(12)13/h1-3,8,10,15,18H,4-7,9H2,(H,19,21);1-4,11H,(H,12,13).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-chloro-1H-indole-2-carboxamide;5-chloro-1H-indole-2-carboxylic acid?
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-chloro-1H-indole-2-carboxamide;5-chloro-1H-indole-2-carboxylic acid has a molecular weight of 499.40 g/mol, XLogP of 5.16, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-4-chloro-1H-indole-2-carboxamide;5-chloro-1H-indole-2-carboxylic acid is sourced from PubChem (CID 159630256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).