1-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]-3-cyclohexyl-2-pyridin-3-ylindole-6-carboxylic acid

C29H34N4O3 — CID 58923447

IUPAC1-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]-3-cyclohexyl-2-pyridin-3-ylindole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c(-c3cccnc3)n(CC(=O)N3CCN4CCCC4C3)c2c1
InChIInChI=1S/C29H34N4O3/c34-26(32-15-14-31-13-5-9-23(31)18-32)19-33-25-16-21(29(35)36)10-11-24(25)27(20-6-2-1-3-7-20)28(33)22-8-4-12-30-17-22/h4,8,10-12,16-17,20,23H,1-3,5-7,9,13-15,18-19H2,(H,35,36)
InChIKeyFRPCODHSFNHESZ-UHFFFAOYSA-N
MW486.62 g/mol
LogP4.76
Rot. Bonds5

About 1-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]-3-cyclohexyl-2-pyridin-3-ylindole-6-carboxylic acid

1-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]-3-cyclohexyl-2-pyridin-3-ylindole-6-carboxylic acid (PubChem CID 58923447) has the molecular formula C29H34N4O3 and a molecular weight of 486.62 g/mol. Its IUPAC name is 1-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]-3-cyclohexyl-2-pyridin-3-ylindole-6-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]-3-cyclohexyl-2-pyridin-3-ylindole-6-carboxylic acid
PubChem CID58923447
Molecular FormulaC29H34N4O3
Molecular Weight486.62 g/mol
Exact Mass486.26
IUPAC Name1-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]-3-cyclohexyl-2-pyridin-3-ylindole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c(-c3cccnc3)n(CC(=O)N3CCN4CCCC4C3)c2c1
InChIInChI=1S/C29H34N4O3/c34-26(32-15-14-31-13-5-9-23(31)18-32)19-33-25-16-21(29(35)36)10-11-24(25)27(20-6-2-1-3-7-20)28(33)22-8-4-12-30-17-22/h4,8,10-12,16-17,20,23H,1-3,5-7,9,13-15,18-19H2,(H,35,36)
InChIKeyFRPCODHSFNHESZ-UHFFFAOYSA-N
XLogP4.76
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]-3-cyclohexyl-2-pyridin-3-ylindole-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]-3-cyclohexyl-2-pyridin-3-ylindole-6-carboxylic acid?
The IUPAC name of 1-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]-3-cyclohexyl-2-pyridin-3-ylindole-6-carboxylic acid (CID 58923447) is 1-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]-3-cyclohexyl-2-pyridin-3-ylindole-6-carboxylic acid.
What is the SMILES notation for 1-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]-3-cyclohexyl-2-pyridin-3-ylindole-6-carboxylic acid?
The canonical SMILES for 1-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]-3-cyclohexyl-2-pyridin-3-ylindole-6-carboxylic acid is O=C(O)c1ccc2c(C3CCCCC3)c(-c3cccnc3)n(CC(=O)N3CCN4CCCC4C3)c2c1.
What is the InChIKey of 1-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]-3-cyclohexyl-2-pyridin-3-ylindole-6-carboxylic acid?
The InChIKey is FRPCODHSFNHESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O3/c34-26(32-15-14-31-13-5-9-23(31)18-32)19-33-25-16-21(29(35)36)10-11-24(25)27(20-6-2-1-3-7-20)28(33)22-8-4-12-30-17-22/h4,8,10-12,16-17,20,23H,1-3,5-7,9,13-15,18-19H2,(H,35,36).
What are the key properties of 1-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]-3-cyclohexyl-2-pyridin-3-ylindole-6-carboxylic acid?
1-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]-3-cyclohexyl-2-pyridin-3-ylindole-6-carboxylic acid has a molecular weight of 486.62 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]-3-cyclohexyl-2-pyridin-3-ylindole-6-carboxylic acid is sourced from PubChem (CID 58923447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).