2-[[1-[[4-(1-adamantyl)-2-chlorophenyl]methyl]-2,3-dihydroindol-6-yl]amino]pyridine-3-carboxylic acid

C31H32ClN3O2 — CID 155133800

IUPAC2-[[1-[[4-(1-adamantyl)-2-chlorophenyl]methyl]-2,3-dihydroindol-6-yl]amino]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1Nc1ccc2c(c1)N(Cc1ccc(C34CC5CC(CC(C5)C3)C4)cc1Cl)CC2
InChIInChI=1S/C31H32ClN3O2/c32-27-13-24(31-15-19-10-20(16-31)12-21(11-19)17-31)5-3-23(27)18-35-9-7-22-4-6-25(14-28(22)35)34-29-26(30(36)37)2-1-8-33-29/h1-6,8,13-14,19-21H,7,9-12,15-18H2,(H,33,34)(H,36,37)
InChIKeyPNLJAXPKFBIUDX-UHFFFAOYSA-N
MW514.07 g/mol
LogP7.21
Rot. Bonds6

About 2-[[1-[[4-(1-adamantyl)-2-chlorophenyl]methyl]-2,3-dihydroindol-6-yl]amino]pyridine-3-carboxylic acid

2-[[1-[[4-(1-adamantyl)-2-chlorophenyl]methyl]-2,3-dihydroindol-6-yl]amino]pyridine-3-carboxylic acid (PubChem CID 155133800) has the molecular formula C31H32ClN3O2 and a molecular weight of 514.07 g/mol. Its IUPAC name is 2-[[1-[[4-(1-adamantyl)-2-chlorophenyl]methyl]-2,3-dihydroindol-6-yl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[1-[[4-(1-adamantyl)-2-chlorophenyl]methyl]-2,3-dihydroindol-6-yl]amino]pyridine-3-carboxylic acid
PubChem CID155133800
Molecular FormulaC31H32ClN3O2
Molecular Weight514.07 g/mol
Exact Mass513.22
IUPAC Name2-[[1-[[4-(1-adamantyl)-2-chlorophenyl]methyl]-2,3-dihydroindol-6-yl]amino]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1Nc1ccc2c(c1)N(Cc1ccc(C34CC5CC(CC(C5)C3)C4)cc1Cl)CC2
InChIInChI=1S/C31H32ClN3O2/c32-27-13-24(31-15-19-10-20(16-31)12-21(11-19)17-31)5-3-23(27)18-35-9-7-22-4-6-25(14-28(22)35)34-29-26(30(36)37)2-1-8-33-29/h1-6,8,13-14,19-21H,7,9-12,15-18H2,(H,33,34)(H,36,37)
InChIKeyPNLJAXPKFBIUDX-UHFFFAOYSA-N
XLogP7.21
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.07
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[4-(1-adamantyl)-2-chlorophenyl]methyl]-2,3-dihydroindol-6-yl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 2-[[1-[[4-(1-adamantyl)-2-chlorophenyl]methyl]-2,3-dihydroindol-6-yl]amino]pyridine-3-carboxylic acid (CID 155133800) is 2-[[1-[[4-(1-adamantyl)-2-chlorophenyl]methyl]-2,3-dihydroindol-6-yl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[1-[[4-(1-adamantyl)-2-chlorophenyl]methyl]-2,3-dihydroindol-6-yl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[1-[[4-(1-adamantyl)-2-chlorophenyl]methyl]-2,3-dihydroindol-6-yl]amino]pyridine-3-carboxylic acid is O=C(O)c1cccnc1Nc1ccc2c(c1)N(Cc1ccc(C34CC5CC(CC(C5)C3)C4)cc1Cl)CC2.
What is the InChIKey of 2-[[1-[[4-(1-adamantyl)-2-chlorophenyl]methyl]-2,3-dihydroindol-6-yl]amino]pyridine-3-carboxylic acid?
The InChIKey is PNLJAXPKFBIUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN3O2/c32-27-13-24(31-15-19-10-20(16-31)12-21(11-19)17-31)5-3-23(27)18-35-9-7-22-4-6-25(14-28(22)35)34-29-26(30(36)37)2-1-8-33-29/h1-6,8,13-14,19-21H,7,9-12,15-18H2,(H,33,34)(H,36,37).
What are the key properties of 2-[[1-[[4-(1-adamantyl)-2-chlorophenyl]methyl]-2,3-dihydroindol-6-yl]amino]pyridine-3-carboxylic acid?
2-[[1-[[4-(1-adamantyl)-2-chlorophenyl]methyl]-2,3-dihydroindol-6-yl]amino]pyridine-3-carboxylic acid has a molecular weight of 514.07 g/mol, XLogP of 7.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[[4-(1-adamantyl)-2-chlorophenyl]methyl]-2,3-dihydroindol-6-yl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 155133800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).