1-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]-N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methylindole-3-carboxamide

C33H38N6O3 — CID 118711100

IUPAC1-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]-N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methylindole-3-carboxamide
SMILESCCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN5CCCC5C4)c4ccc(C)cc34)cc2)c1C
InChIInChI=1S/C33H38N6O3/c1-4-6-31(40)28-18-34-39(23(28)3)25-11-9-24(10-12-25)35-33(42)29-20-38(30-13-8-22(2)17-27(29)30)21-32(41)37-16-15-36-14-5-7-26(36)19-37/h8-13,17-18,20,26H,4-7,14-16,19,21H2,1-3H3,(H,35,42)
InChIKeyCSYLHEUBOVRMNX-UHFFFAOYSA-N
MW566.71 g/mol
LogP4.99
Rot. Bonds8

About 1-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]-N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methylindole-3-carboxamide

1-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]-N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methylindole-3-carboxamide (PubChem CID 118711100) has the molecular formula C33H38N6O3 and a molecular weight of 566.71 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]-N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methylindole-3-carboxamide.

Molecular Properties

Compound Name1-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]-N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methylindole-3-carboxamide
PubChem CID118711100
Molecular FormulaC33H38N6O3
Molecular Weight566.71 g/mol
Exact Mass566.30
IUPAC Name1-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]-N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methylindole-3-carboxamide
SMILESCCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN5CCCC5C4)c4ccc(C)cc34)cc2)c1C
InChIInChI=1S/C33H38N6O3/c1-4-6-31(40)28-18-34-39(23(28)3)25-11-9-24(10-12-25)35-33(42)29-20-38(30-13-8-22(2)17-27(29)30)21-32(41)37-16-15-36-14-5-7-26(36)19-37/h8-13,17-18,20,26H,4-7,14-16,19,21H2,1-3H3,(H,35,42)
InChIKeyCSYLHEUBOVRMNX-UHFFFAOYSA-N
XLogP4.99
TPSA92.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.71
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]-N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methylindole-3-carboxamide 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]-N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methylindole-3-carboxamide?
The IUPAC name of 1-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]-N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methylindole-3-carboxamide (CID 118711100) is 1-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]-N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methylindole-3-carboxamide.
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]-N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methylindole-3-carboxamide?
The canonical SMILES for 1-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]-N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methylindole-3-carboxamide is CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN5CCCC5C4)c4ccc(C)cc34)cc2)c1C.
What is the InChIKey of 1-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]-N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methylindole-3-carboxamide?
The InChIKey is CSYLHEUBOVRMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N6O3/c1-4-6-31(40)28-18-34-39(23(28)3)25-11-9-24(10-12-25)35-33(42)29-20-38(30-13-8-22(2)17-27(29)30)21-32(41)37-16-15-36-14-5-7-26(36)19-37/h8-13,17-18,20,26H,4-7,14-16,19,21H2,1-3H3,(H,35,42).
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]-N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methylindole-3-carboxamide?
1-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]-N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methylindole-3-carboxamide has a molecular weight of 566.71 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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]-N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methylindole-3-carboxamide is sourced from PubChem (CID 118711100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).