1-[1-[2-(7-methoxy-2,2-dimethyl-4-oxo-3H-chromen-8-yl)ethyl]piperidin-4-yl]indole-6-carboxylic acid

C28H32N2O5 — CID 59439467

IUPAC1-[1-[2-(7-methoxy-2,2-dimethyl-4-oxo-3H-chromen-8-yl)ethyl]piperidin-4-yl]indole-6-carboxylic acid
SMILESCOc1ccc2c(c1CCN1CCC(n3ccc4ccc(C(=O)O)cc43)CC1)OC(C)(C)CC2=O
InChIInChI=1S/C28H32N2O5/c1-28(2)17-24(31)21-6-7-25(34-3)22(26(21)35-28)11-14-29-12-9-20(10-13-29)30-15-8-18-4-5-19(27(32)33)16-23(18)30/h4-8,15-16,20H,9-14,17H2,1-3H3,(H,32,33)
InChIKeyPCSQLSJJKKWYJA-UHFFFAOYSA-N
MW476.57 g/mol
LogP4.97
Rot. Bonds6

About 1-[1-[2-(7-methoxy-2,2-dimethyl-4-oxo-3H-chromen-8-yl)ethyl]piperidin-4-yl]indole-6-carboxylic acid

1-[1-[2-(7-methoxy-2,2-dimethyl-4-oxo-3H-chromen-8-yl)ethyl]piperidin-4-yl]indole-6-carboxylic acid (PubChem CID 59439467) has the molecular formula C28H32N2O5 and a molecular weight of 476.57 g/mol. Its IUPAC name is 1-[1-[2-(7-methoxy-2,2-dimethyl-4-oxo-3H-chromen-8-yl)ethyl]piperidin-4-yl]indole-6-carboxylic acid.

Molecular Properties

Compound Name1-[1-[2-(7-methoxy-2,2-dimethyl-4-oxo-3H-chromen-8-yl)ethyl]piperidin-4-yl]indole-6-carboxylic acid
PubChem CID59439467
Molecular FormulaC28H32N2O5
Molecular Weight476.57 g/mol
Exact Mass476.23
IUPAC Name1-[1-[2-(7-methoxy-2,2-dimethyl-4-oxo-3H-chromen-8-yl)ethyl]piperidin-4-yl]indole-6-carboxylic acid
SMILESCOc1ccc2c(c1CCN1CCC(n3ccc4ccc(C(=O)O)cc43)CC1)OC(C)(C)CC2=O
InChIInChI=1S/C28H32N2O5/c1-28(2)17-24(31)21-6-7-25(34-3)22(26(21)35-28)11-14-29-12-9-20(10-13-29)30-15-8-18-4-5-19(27(32)33)16-23(18)30/h4-8,15-16,20H,9-14,17H2,1-3H3,(H,32,33)
InChIKeyPCSQLSJJKKWYJA-UHFFFAOYSA-N
XLogP4.97
TPSA81.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(7-methoxy-2,2-dimethyl-4-oxo-3H-chromen-8-yl)ethyl]piperidin-4-yl]indole-6-carboxylic acid?
The IUPAC name of 1-[1-[2-(7-methoxy-2,2-dimethyl-4-oxo-3H-chromen-8-yl)ethyl]piperidin-4-yl]indole-6-carboxylic acid (CID 59439467) is 1-[1-[2-(7-methoxy-2,2-dimethyl-4-oxo-3H-chromen-8-yl)ethyl]piperidin-4-yl]indole-6-carboxylic acid.
What is the SMILES notation for 1-[1-[2-(7-methoxy-2,2-dimethyl-4-oxo-3H-chromen-8-yl)ethyl]piperidin-4-yl]indole-6-carboxylic acid?
The canonical SMILES for 1-[1-[2-(7-methoxy-2,2-dimethyl-4-oxo-3H-chromen-8-yl)ethyl]piperidin-4-yl]indole-6-carboxylic acid is COc1ccc2c(c1CCN1CCC(n3ccc4ccc(C(=O)O)cc43)CC1)OC(C)(C)CC2=O.
What is the InChIKey of 1-[1-[2-(7-methoxy-2,2-dimethyl-4-oxo-3H-chromen-8-yl)ethyl]piperidin-4-yl]indole-6-carboxylic acid?
The InChIKey is PCSQLSJJKKWYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O5/c1-28(2)17-24(31)21-6-7-25(34-3)22(26(21)35-28)11-14-29-12-9-20(10-13-29)30-15-8-18-4-5-19(27(32)33)16-23(18)30/h4-8,15-16,20H,9-14,17H2,1-3H3,(H,32,33).
What are the key properties of 1-[1-[2-(7-methoxy-2,2-dimethyl-4-oxo-3H-chromen-8-yl)ethyl]piperidin-4-yl]indole-6-carboxylic acid?
1-[1-[2-(7-methoxy-2,2-dimethyl-4-oxo-3H-chromen-8-yl)ethyl]piperidin-4-yl]indole-6-carboxylic acid has a molecular weight of 476.57 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(7-methoxy-2,2-dimethyl-4-oxo-3H-chromen-8-yl)ethyl]piperidin-4-yl]indole-6-carboxylic acid is sourced from PubChem (CID 59439467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).