3-[[(1R)-5-(N-methylanilino)-2,3-dihydro-1H-inden-1-yl]methylamino]pyridine-4-carboxylic acid

C23H23N3O2 — CID 118597580

IUPAC3-[[(1R)-5-(N-methylanilino)-2,3-dihydro-1H-inden-1-yl]methylamino]pyridine-4-carboxylic acid
SMILESCN(c1ccccc1)c1ccc2c(c1)CC[C@H]2CNc1cnccc1C(=O)O
InChIInChI=1S/C23H23N3O2/c1-26(18-5-3-2-4-6-18)19-9-10-20-16(13-19)7-8-17(20)14-25-22-15-24-12-11-21(22)23(27)28/h2-6,9-13,15,17,25H,7-8,14H2,1H3,(H,27,28)/t17-/m0/s1
InChIKeyGKHVYOINRKRFDP-KRWDZBQOSA-N
MW373.46 g/mol
LogP4.69
Rot. Bonds6

About 3-[[(1R)-5-(N-methylanilino)-2,3-dihydro-1H-inden-1-yl]methylamino]pyridine-4-carboxylic acid

3-[[(1R)-5-(N-methylanilino)-2,3-dihydro-1H-inden-1-yl]methylamino]pyridine-4-carboxylic acid (PubChem CID 118597580) has the molecular formula C23H23N3O2 and a molecular weight of 373.46 g/mol. Its IUPAC name is 3-[[(1R)-5-(N-methylanilino)-2,3-dihydro-1H-inden-1-yl]methylamino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[[(1R)-5-(N-methylanilino)-2,3-dihydro-1H-inden-1-yl]methylamino]pyridine-4-carboxylic acid
PubChem CID118597580
Molecular FormulaC23H23N3O2
Molecular Weight373.46 g/mol
Exact Mass373.18
IUPAC Name3-[[(1R)-5-(N-methylanilino)-2,3-dihydro-1H-inden-1-yl]methylamino]pyridine-4-carboxylic acid
SMILESCN(c1ccccc1)c1ccc2c(c1)CC[C@H]2CNc1cnccc1C(=O)O
InChIInChI=1S/C23H23N3O2/c1-26(18-5-3-2-4-6-18)19-9-10-20-16(13-19)7-8-17(20)14-25-22-15-24-12-11-21(22)23(27)28/h2-6,9-13,15,17,25H,7-8,14H2,1H3,(H,27,28)/t17-/m0/s1
InChIKeyGKHVYOINRKRFDP-KRWDZBQOSA-N
XLogP4.69
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-5-(N-methylanilino)-2,3-dihydro-1H-inden-1-yl]methylamino]pyridine-4-carboxylic acid?
The IUPAC name of 3-[[(1R)-5-(N-methylanilino)-2,3-dihydro-1H-inden-1-yl]methylamino]pyridine-4-carboxylic acid (CID 118597580) is 3-[[(1R)-5-(N-methylanilino)-2,3-dihydro-1H-inden-1-yl]methylamino]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[[(1R)-5-(N-methylanilino)-2,3-dihydro-1H-inden-1-yl]methylamino]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[[(1R)-5-(N-methylanilino)-2,3-dihydro-1H-inden-1-yl]methylamino]pyridine-4-carboxylic acid is CN(c1ccccc1)c1ccc2c(c1)CC[C@H]2CNc1cnccc1C(=O)O.
What is the InChIKey of 3-[[(1R)-5-(N-methylanilino)-2,3-dihydro-1H-inden-1-yl]methylamino]pyridine-4-carboxylic acid?
The InChIKey is GKHVYOINRKRFDP-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H23N3O2/c1-26(18-5-3-2-4-6-18)19-9-10-20-16(13-19)7-8-17(20)14-25-22-15-24-12-11-21(22)23(27)28/h2-6,9-13,15,17,25H,7-8,14H2,1H3,(H,27,28)/t17-/m0/s1.
What are the key properties of 3-[[(1R)-5-(N-methylanilino)-2,3-dihydro-1H-inden-1-yl]methylamino]pyridine-4-carboxylic acid?
3-[[(1R)-5-(N-methylanilino)-2,3-dihydro-1H-inden-1-yl]methylamino]pyridine-4-carboxylic acid has a molecular weight of 373.46 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R)-5-(N-methylanilino)-2,3-dihydro-1H-inden-1-yl]methylamino]pyridine-4-carboxylic acid is sourced from PubChem (CID 118597580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).