3-(6-chloropyridine-3-carbonyl)-1H-indole-6-carboxylic acid;3-(4,4-difluorocyclohexanecarbonyl)-1H-indole-6-carboxylic acid;3-(pyridine-3-carbonyl)-1H-indole-6-carboxylic acid

C46H34ClF2N5O9 — CID 161126877

IUPAC3-(6-chloropyridine-3-carbonyl)-1H-indole-6-carboxylic acid;3-(4,4-difluorocyclohexanecarbonyl)-1H-indole-6-carboxylic acid;3-(pyridine-3-carbonyl)-1H-indole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(C(=O)C3CCC(F)(F)CC3)c[nH]c2c1.O=C(O)c1ccc2c(C(=O)c3ccc(Cl)nc3)c[nH]c2c1.O=C(O)c1ccc2c(C(=O)c3cccnc3)c[nH]c2c1
InChIInChI=1S/C16H15F2NO3.C15H9ClN2O3.C15H10N2O3/c17-16(18)5-3-9(4-6-16)14(20)12-8-19-13-7-10(15(21)22)1-2-11(12)13;16-13-4-2-9(6-18-13)14(19)11-7-17-12-5-8(15(20)21)1-3-10(11)12;18-14(10-2-1-5-16-7-10)12-8-17-13-6-9(15(19)20)3-4-11(12)13/h1-2,7-9,19H,3-6H2,(H,21,22);1-7,17H,(H,20,21);1-8,17H,(H,19,20)
InChIKeyULRGNBOOBYOCJF-UHFFFAOYSA-N
MW874.25 g/mol
LogP9.51
Rot. Bonds9

About 3-(6-chloropyridine-3-carbonyl)-1H-indole-6-carboxylic acid;3-(4,4-difluorocyclohexanecarbonyl)-1H-indole-6-carboxylic acid;3-(pyridine-3-carbonyl)-1H-indole-6-carboxylic acid

3-(6-chloropyridine-3-carbonyl)-1H-indole-6-carboxylic acid;3-(4,4-difluorocyclohexanecarbonyl)-1H-indole-6-carboxylic acid;3-(pyridine-3-carbonyl)-1H-indole-6-carboxylic acid (PubChem CID 161126877) has the molecular formula C46H34ClF2N5O9 and a molecular weight of 874.25 g/mol. Its IUPAC name is 3-(6-chloropyridine-3-carbonyl)-1H-indole-6-carboxylic acid;3-(4,4-difluorocyclohexanecarbonyl)-1H-indole-6-carboxylic acid;3-(pyridine-3-carbonyl)-1H-indole-6-carboxylic acid.

Molecular Properties

Compound Name3-(6-chloropyridine-3-carbonyl)-1H-indole-6-carboxylic acid;3-(4,4-difluorocyclohexanecarbonyl)-1H-indole-6-carboxylic acid;3-(pyridine-3-carbonyl)-1H-indole-6-carboxylic acid
PubChem CID161126877
Molecular FormulaC46H34ClF2N5O9
Molecular Weight874.25 g/mol
Exact Mass873.20
IUPAC Name3-(6-chloropyridine-3-carbonyl)-1H-indole-6-carboxylic acid;3-(4,4-difluorocyclohexanecarbonyl)-1H-indole-6-carboxylic acid;3-(pyridine-3-carbonyl)-1H-indole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(C(=O)C3CCC(F)(F)CC3)c[nH]c2c1.O=C(O)c1ccc2c(C(=O)c3ccc(Cl)nc3)c[nH]c2c1.O=C(O)c1ccc2c(C(=O)c3cccnc3)c[nH]c2c1
InChIInChI=1S/C16H15F2NO3.C15H9ClN2O3.C15H10N2O3/c17-16(18)5-3-9(4-6-16)14(20)12-8-19-13-7-10(15(21)22)1-2-11(12)13;16-13-4-2-9(6-18-13)14(19)11-7-17-12-5-8(15(20)21)1-3-10(11)12;18-14(10-2-1-5-16-7-10)12-8-17-13-6-9(15(19)20)3-4-11(12)13/h1-2,7-9,19H,3-6H2,(H,21,22);1-7,17H,(H,20,21);1-8,17H,(H,19,20)
InChIKeyULRGNBOOBYOCJF-UHFFFAOYSA-N
XLogP9.51
TPSA236.26 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500874.25
LogP ≤ 59.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[(6-carboxy-1H-indol-3-yl)-(2,4-dichlorophenyl)methyl]-1H-indole-6-carboxylic acid
CID 156021406
3-[({3-[3-Benzoyl-8-(Trifluoromethyl)Quinolin-4-yl]Phenyl}Amino)Methyl]-1H-Indole-6-Carboxylic Acid
CID 66913798
(4-butylphenyl)-[3-(1-hexylpiperidin-4-yl)-1H-indol-5-yl]methanone;[3-(1-butylpiperidin-4-yl)-1H-indol-5-yl]-[2-(trifluoromethyl)phenyl]methanone;2-chlorobenzoic acid
CID 88413067
5-(4-benzylpiperidine-1-carbonyl)-1H-indole-3-carboxylic acid;1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2,2,2-trifluoroethanone;5-(4-benzylpiperidine-1-carbonyl)-N-methylidene-1H-indole-3-carboxamide;(4-benzylpiperidin-1-yl)-(1H-indol-5-yl)methanone
CID 91147509
4-[(2-chloro-4-pyridinyl)methyl]-3-fluoro-9H-carbazole-1-carboxylic acid
CID 130362569
3-[(6-carboxy-1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indole-6-carboxylic acid
CID 139526006
3-[(6-carboxy-1H-indol-3-yl)-chloro-[4-(trifluoromethyl)phenyl]methyl]-1H-indole-6-carboxylic acid
CID 155772188
1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;1-(4-chloro-1H-indol-3-yl)-2,2,2-trifluoroethanone;4-chloro-1-(2,2,2-trifluoroethyl)indole-3-carboxylic acid;1-[4-chloro-1-(2,2,2-trifluoroethyl)indol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;1-[4-chloro-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroethyl methanesulfonate;hydrochloride
CID 157162278
N-methyl-3-[(2R)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-1H-indole-6-carboxamide;N-methyl-3-[(2S)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-1H-indole-6-carboxamide;N-methyl-3-[3-[(2S)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-1H-indol-6-yl]propanamide;3-[(2R)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-1H-indole-6-carboxylic acid;3-[(2R)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-N-(2,2,2-trifluoroethyl)-1H-indole-6-carboxamide;3-[(2S)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-N-(2,2,2-trifluoroethyl)-1H-indole-6-carboxamide
CID 157776520
5-(4-benzylpiperidine-1-carbonyl)-1H-indole-3-carboxylic acid;1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]ethanone;1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2,2,2-trifluoroethanone;(4-benzylpiperidin-1-yl)-(1H-indol-5-yl)methanone
CID 157792691
5,6-difluoro-1H-indole;5,6-difluoro-1H-indole-3-carboxylic acid;1-(5,6-difluoro-1H-indol-3-yl)-2,2,2-trifluoroethanone
CID 158440664
3-[(6-carboxyindol-1-ium-3-ylidene)-[4-(trifluoromethyl)phenyl]methyl]-1H-indole-6-carboxylic acid;chloride
CID 159278725

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloropyridine-3-carbonyl)-1H-indole-6-carboxylic acid;3-(4,4-difluorocyclohexanecarbonyl)-1H-indole-6-carboxylic acid;3-(pyridine-3-carbonyl)-1H-indole-6-carboxylic acid?
The IUPAC name of 3-(6-chloropyridine-3-carbonyl)-1H-indole-6-carboxylic acid;3-(4,4-difluorocyclohexanecarbonyl)-1H-indole-6-carboxylic acid;3-(pyridine-3-carbonyl)-1H-indole-6-carboxylic acid (CID 161126877) is 3-(6-chloropyridine-3-carbonyl)-1H-indole-6-carboxylic acid;3-(4,4-difluorocyclohexanecarbonyl)-1H-indole-6-carboxylic acid;3-(pyridine-3-carbonyl)-1H-indole-6-carboxylic acid.
What is the SMILES notation for 3-(6-chloropyridine-3-carbonyl)-1H-indole-6-carboxylic acid;3-(4,4-difluorocyclohexanecarbonyl)-1H-indole-6-carboxylic acid;3-(pyridine-3-carbonyl)-1H-indole-6-carboxylic acid?
The canonical SMILES for 3-(6-chloropyridine-3-carbonyl)-1H-indole-6-carboxylic acid;3-(4,4-difluorocyclohexanecarbonyl)-1H-indole-6-carboxylic acid;3-(pyridine-3-carbonyl)-1H-indole-6-carboxylic acid is O=C(O)c1ccc2c(C(=O)C3CCC(F)(F)CC3)c[nH]c2c1.O=C(O)c1ccc2c(C(=O)c3ccc(Cl)nc3)c[nH]c2c1.O=C(O)c1ccc2c(C(=O)c3cccnc3)c[nH]c2c1.
What is the InChIKey of 3-(6-chloropyridine-3-carbonyl)-1H-indole-6-carboxylic acid;3-(4,4-difluorocyclohexanecarbonyl)-1H-indole-6-carboxylic acid;3-(pyridine-3-carbonyl)-1H-indole-6-carboxylic acid?
The InChIKey is ULRGNBOOBYOCJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2NO3.C15H9ClN2O3.C15H10N2O3/c17-16(18)5-3-9(4-6-16)14(20)12-8-19-13-7-10(15(21)22)1-2-11(12)13;16-13-4-2-9(6-18-13)14(19)11-7-17-12-5-8(15(20)21)1-3-10(11)12;18-14(10-2-1-5-16-7-10)12-8-17-13-6-9(15(19)20)3-4-11(12)13/h1-2,7-9,19H,3-6H2,(H,21,22);1-7,17H,(H,20,21);1-8,17H,(H,19,20).
What are the key properties of 3-(6-chloropyridine-3-carbonyl)-1H-indole-6-carboxylic acid;3-(4,4-difluorocyclohexanecarbonyl)-1H-indole-6-carboxylic acid;3-(pyridine-3-carbonyl)-1H-indole-6-carboxylic acid?
3-(6-chloropyridine-3-carbonyl)-1H-indole-6-carboxylic acid;3-(4,4-difluorocyclohexanecarbonyl)-1H-indole-6-carboxylic acid;3-(pyridine-3-carbonyl)-1H-indole-6-carboxylic acid has a molecular weight of 874.25 g/mol, XLogP of 9.51, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloropyridine-3-carbonyl)-1H-indole-6-carboxylic acid;3-(4,4-difluorocyclohexanecarbonyl)-1H-indole-6-carboxylic acid;3-(pyridine-3-carbonyl)-1H-indole-6-carboxylic acid is sourced from PubChem (CID 161126877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).