4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]naphthalene-1-carboxylic acid

C27H28N2O3 — CID 90466595

IUPAC4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]naphthalene-1-carboxylic acid
SMILESCOc1cc(C)c2[nH]ccc2c1CN1CCCCC1c1ccc(C(=O)O)c2ccccc12
InChIInChI=1S/C27H28N2O3/c1-17-15-25(32-2)23(21-12-13-28-26(17)21)16-29-14-6-5-9-24(29)20-10-11-22(27(30)31)19-8-4-3-7-18(19)20/h3-4,7-8,10-13,15,24,28H,5-6,9,14,16H2,1-2H3,(H,30,31)
InChIKeyRPFFEOOLBDGISZ-UHFFFAOYSA-N
MW428.53 g/mol
LogP6.06
Rot. Bonds5

About 4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]naphthalene-1-carboxylic acid

4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]naphthalene-1-carboxylic acid (PubChem CID 90466595) has the molecular formula C27H28N2O3 and a molecular weight of 428.53 g/mol. Its IUPAC name is 4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]naphthalene-1-carboxylic acid
PubChem CID90466595
Molecular FormulaC27H28N2O3
Molecular Weight428.53 g/mol
Exact Mass428.21
IUPAC Name4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]naphthalene-1-carboxylic acid
SMILESCOc1cc(C)c2[nH]ccc2c1CN1CCCCC1c1ccc(C(=O)O)c2ccccc12
InChIInChI=1S/C27H28N2O3/c1-17-15-25(32-2)23(21-12-13-28-26(17)21)16-29-14-6-5-9-24(29)20-10-11-22(27(30)31)19-8-4-3-7-18(19)20/h3-4,7-8,10-13,15,24,28H,5-6,9,14,16H2,1-2H3,(H,30,31)
InChIKeyRPFFEOOLBDGISZ-UHFFFAOYSA-N
XLogP6.06
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.53
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]naphthalene-1-carboxylic acid?
The IUPAC name of 4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]naphthalene-1-carboxylic acid (CID 90466595) is 4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]naphthalene-1-carboxylic acid.
What is the SMILES notation for 4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]naphthalene-1-carboxylic acid?
The canonical SMILES for 4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]naphthalene-1-carboxylic acid is COc1cc(C)c2[nH]ccc2c1CN1CCCCC1c1ccc(C(=O)O)c2ccccc12.
What is the InChIKey of 4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]naphthalene-1-carboxylic acid?
The InChIKey is RPFFEOOLBDGISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O3/c1-17-15-25(32-2)23(21-12-13-28-26(17)21)16-29-14-6-5-9-24(29)20-10-11-22(27(30)31)19-8-4-3-7-18(19)20/h3-4,7-8,10-13,15,24,28H,5-6,9,14,16H2,1-2H3,(H,30,31).
What are the key properties of 4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]naphthalene-1-carboxylic acid?
4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]naphthalene-1-carboxylic acid has a molecular weight of 428.53 g/mol, XLogP of 6.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 90466595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).