2-methyl-N-[1-[2-oxo-2-(1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethyl]pyrazol-4-yl]furan-3-carboxamide

C25H27N5O3 — CID 45199369

IUPAC2-methyl-N-[1-[2-oxo-2-(1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethyl]pyrazol-4-yl]furan-3-carboxamide
SMILESCc1occc1C(=O)Nc1cnn(CC(=O)N2CCc3c([nH]c4ccccc34)C2C(C)C)c1
InChIInChI=1S/C25H27N5O3/c1-15(2)24-23-20(19-6-4-5-7-21(19)28-23)8-10-30(24)22(31)14-29-13-17(12-26-29)27-25(32)18-9-11-33-16(18)3/h4-7,9,11-13,15,24,28H,8,10,14H2,1-3H3,(H,27,32)
InChIKeyQONMHIBYJBKMBU-UHFFFAOYSA-N
MW445.52 g/mol
LogP4.30
Rot. Bonds5

About 2-methyl-N-[1-[2-oxo-2-(1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethyl]pyrazol-4-yl]furan-3-carboxamide

2-methyl-N-[1-[2-oxo-2-(1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethyl]pyrazol-4-yl]furan-3-carboxamide (PubChem CID 45199369) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is 2-methyl-N-[1-[2-oxo-2-(1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethyl]pyrazol-4-yl]furan-3-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[1-[2-oxo-2-(1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethyl]pyrazol-4-yl]furan-3-carboxamide
PubChem CID45199369
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name2-methyl-N-[1-[2-oxo-2-(1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethyl]pyrazol-4-yl]furan-3-carboxamide
SMILESCc1occc1C(=O)Nc1cnn(CC(=O)N2CCc3c([nH]c4ccccc34)C2C(C)C)c1
InChIInChI=1S/C25H27N5O3/c1-15(2)24-23-20(19-6-4-5-7-21(19)28-23)8-10-30(24)22(31)14-29-13-17(12-26-29)27-25(32)18-9-11-33-16(18)3/h4-7,9,11-13,15,24,28H,8,10,14H2,1-3H3,(H,27,32)
InChIKeyQONMHIBYJBKMBU-UHFFFAOYSA-N
XLogP4.30
TPSA96.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[1-[2-oxo-2-(1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethyl]pyrazol-4-yl]furan-3-carboxamide?
The IUPAC name of 2-methyl-N-[1-[2-oxo-2-(1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethyl]pyrazol-4-yl]furan-3-carboxamide (CID 45199369) is 2-methyl-N-[1-[2-oxo-2-(1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethyl]pyrazol-4-yl]furan-3-carboxamide.
What is the SMILES notation for 2-methyl-N-[1-[2-oxo-2-(1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethyl]pyrazol-4-yl]furan-3-carboxamide?
The canonical SMILES for 2-methyl-N-[1-[2-oxo-2-(1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethyl]pyrazol-4-yl]furan-3-carboxamide is Cc1occc1C(=O)Nc1cnn(CC(=O)N2CCc3c([nH]c4ccccc34)C2C(C)C)c1.
What is the InChIKey of 2-methyl-N-[1-[2-oxo-2-(1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethyl]pyrazol-4-yl]furan-3-carboxamide?
The InChIKey is QONMHIBYJBKMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-15(2)24-23-20(19-6-4-5-7-21(19)28-23)8-10-30(24)22(31)14-29-13-17(12-26-29)27-25(32)18-9-11-33-16(18)3/h4-7,9,11-13,15,24,28H,8,10,14H2,1-3H3,(H,27,32).
What are the key properties of 2-methyl-N-[1-[2-oxo-2-(1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethyl]pyrazol-4-yl]furan-3-carboxamide?
2-methyl-N-[1-[2-oxo-2-(1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethyl]pyrazol-4-yl]furan-3-carboxamide has a molecular weight of 445.52 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[1-[2-oxo-2-(1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethyl]pyrazol-4-yl]furan-3-carboxamide is sourced from PubChem (CID 45199369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).