2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-indole-6-carboxylic acid;2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]-3H-indole-6-carboxylic acid

C52H42Cl2N12O5 — CID 161081507

IUPAC2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-indole-6-carboxylic acid;2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]-3H-indole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)N=C(C(CC1CC1)c1ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]1[O-])C2.O=C(O)c1ccc2c(c1)N=C(C(CC1CC1)c1ccc(-c3cc(Cl)ccc3-n3cnnn3)cn1)C2
InChIInChI=1S/C26H21ClN6O3.C26H21ClN6O2/c27-19-6-8-24(32-14-28-30-31-32)20(12-19)18-5-7-25(33(36)13-18)21(9-15-1-2-15)23-10-16-3-4-17(26(34)35)11-22(16)29-23;27-19-6-8-25(33-14-29-31-32-33)20(12-19)18-5-7-22(28-13-18)21(9-15-1-2-15)24-10-16-3-4-17(26(34)35)11-23(16)30-24/h3-8,11-15,21H,1-2,9-10H2,(H,34,35);3-8,11-15,21H,1-2,9-10H2,(H,34,35)
InChIKeyUFYYTXLEBHCVHD-UHFFFAOYSA-N
MW985.89 g/mol
LogP9.82
Rot. Bonds14

About 2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-indole-6-carboxylic acid;2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]-3H-indole-6-carboxylic acid

2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-indole-6-carboxylic acid;2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]-3H-indole-6-carboxylic acid (PubChem CID 161081507) has the molecular formula C52H42Cl2N12O5 and a molecular weight of 985.89 g/mol. Its IUPAC name is 2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-indole-6-carboxylic acid;2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]-3H-indole-6-carboxylic acid.

Molecular Properties

Compound Name2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-indole-6-carboxylic acid;2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]-3H-indole-6-carboxylic acid
PubChem CID161081507
Molecular FormulaC52H42Cl2N12O5
Molecular Weight985.89 g/mol
Exact Mass984.28
IUPAC Name2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-indole-6-carboxylic acid;2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]-3H-indole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)N=C(C(CC1CC1)c1ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]1[O-])C2.O=C(O)c1ccc2c(c1)N=C(C(CC1CC1)c1ccc(-c3cc(Cl)ccc3-n3cnnn3)cn1)C2
InChIInChI=1S/C26H21ClN6O3.C26H21ClN6O2/c27-19-6-8-24(32-14-28-30-31-32)20(12-19)18-5-7-25(33(36)13-18)21(9-15-1-2-15)23-10-16-3-4-17(26(34)35)11-22(16)29-23;27-19-6-8-25(33-14-29-31-32-33)20(12-19)18-5-7-22(28-13-18)21(9-15-1-2-15)24-10-16-3-4-17(26(34)35)11-23(16)30-24/h3-8,11-15,21H,1-2,9-10H2,(H,34,35);3-8,11-15,21H,1-2,9-10H2,(H,34,35)
InChIKeyUFYYTXLEBHCVHD-UHFFFAOYSA-N
XLogP9.82
TPSA226.35 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500985.89
LogP ≤ 59.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-indole-6-carboxylic acid;2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]-3H-indole-6-carboxylic acid with MolForge

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Related Compounds

US9975874, Example 13
CID 118859633
US9975874, Example 14
CID 118859670
US9975874, Example 15
CID 118859645
US9975874, Example 9
CID 118859647
US9975874, Example 7
CID 118859665
US9975874, Example 17
CID 118859634
US9975874, Example 10
CID 118859635
US9975874, Example 8
CID 118859668
3-[3-[[5-[5-Chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]methyl]-5-fluorophenyl]-4-(3-methylphenyl)benzoic acid
CID 138482442
3-[3-[(2S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-methoxypyridin-1-ium-2-yl]-2-phenylcyclopropyl]-5-fluorophenyl]benzoic acid
CID 145010646
3-[3-[1-[5-[5-Chloro-2-(tetrazol-1-yl)phenyl]-1-hydroxypyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]benzoic acid
CID 145010688
4-[3-[5-[5-Chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-2-oxobutyl]-2-fluorobenzoic acid
CID 149186914

Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-indole-6-carboxylic acid;2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]-3H-indole-6-carboxylic acid?
The IUPAC name of 2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-indole-6-carboxylic acid;2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]-3H-indole-6-carboxylic acid (CID 161081507) is 2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-indole-6-carboxylic acid;2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]-3H-indole-6-carboxylic acid.
What is the SMILES notation for 2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-indole-6-carboxylic acid;2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]-3H-indole-6-carboxylic acid?
The canonical SMILES for 2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-indole-6-carboxylic acid;2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]-3H-indole-6-carboxylic acid is O=C(O)c1ccc2c(c1)N=C(C(CC1CC1)c1ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]1[O-])C2.O=C(O)c1ccc2c(c1)N=C(C(CC1CC1)c1ccc(-c3cc(Cl)ccc3-n3cnnn3)cn1)C2.
What is the InChIKey of 2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-indole-6-carboxylic acid;2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]-3H-indole-6-carboxylic acid?
The InChIKey is UFYYTXLEBHCVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN6O3.C26H21ClN6O2/c27-19-6-8-24(32-14-28-30-31-32)20(12-19)18-5-7-25(33(36)13-18)21(9-15-1-2-15)23-10-16-3-4-17(26(34)35)11-22(16)29-23;27-19-6-8-25(33-14-29-31-32-33)20(12-19)18-5-7-22(28-13-18)21(9-15-1-2-15)24-10-16-3-4-17(26(34)35)11-23(16)30-24/h3-8,11-15,21H,1-2,9-10H2,(H,34,35);3-8,11-15,21H,1-2,9-10H2,(H,34,35).
What are the key properties of 2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-indole-6-carboxylic acid;2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]-3H-indole-6-carboxylic acid?
2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-indole-6-carboxylic acid;2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]-3H-indole-6-carboxylic acid has a molecular weight of 985.89 g/mol, XLogP of 9.82, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-indole-6-carboxylic acid;2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]-3H-indole-6-carboxylic acid is sourced from PubChem (CID 161081507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).