N-[1-(1-methylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide

C17H25N5O2 — CID 119330157

IUPACN-[1-(1-methylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESCn1cc(N2CCC(NC(=O)C3CC4CCCCC4N3)C2=O)cn1
InChIInChI=1S/C17H25N5O2/c1-21-10-12(9-18-21)22-7-6-14(17(22)24)20-16(23)15-8-11-4-2-3-5-13(11)19-15/h9-11,13-15,19H,2-8H2,1H3,(H,20,23)
InChIKeySMYLEKADNYWBSH-UHFFFAOYSA-N
MW331.42 g/mol
LogP0.56
Rot. Bonds3

About N-[1-(1-methylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide

N-[1-(1-methylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (PubChem CID 119330157) has the molecular formula C17H25N5O2 and a molecular weight of 331.42 g/mol. Its IUPAC name is N-[1-(1-methylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[1-(1-methylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
PubChem CID119330157
Molecular FormulaC17H25N5O2
Molecular Weight331.42 g/mol
Exact Mass331.20
IUPAC NameN-[1-(1-methylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESCn1cc(N2CCC(NC(=O)C3CC4CCCCC4N3)C2=O)cn1
InChIInChI=1S/C17H25N5O2/c1-21-10-12(9-18-21)22-7-6-14(17(22)24)20-16(23)15-8-11-4-2-3-5-13(11)19-15/h9-11,13-15,19H,2-8H2,1H3,(H,20,23)
InChIKeySMYLEKADNYWBSH-UHFFFAOYSA-N
XLogP0.56
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1-methylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The IUPAC name of N-[1-(1-methylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (CID 119330157) is N-[1-(1-methylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.
What is the SMILES notation for N-[1-(1-methylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The canonical SMILES for N-[1-(1-methylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is Cn1cc(N2CCC(NC(=O)C3CC4CCCCC4N3)C2=O)cn1.
What is the InChIKey of N-[1-(1-methylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The InChIKey is SMYLEKADNYWBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O2/c1-21-10-12(9-18-21)22-7-6-14(17(22)24)20-16(23)15-8-11-4-2-3-5-13(11)19-15/h9-11,13-15,19H,2-8H2,1H3,(H,20,23).
What are the key properties of N-[1-(1-methylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
N-[1-(1-methylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide has a molecular weight of 331.42 g/mol, XLogP of 0.56, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-methylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is sourced from PubChem (CID 119330157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).