2-methyl-N-(3-methylbutyl)-4-[(3-nitrophenyl)methyl]furo[3,2-b]pyrrole-5-carboxamide

C20H23N3O4 — CID 7495335

IUPAC2-methyl-N-(3-methylbutyl)-4-[(3-nitrophenyl)methyl]furo[3,2-b]pyrrole-5-carboxamide
SMILESCc1cc2c(cc(C(=O)NCCC(C)C)n2Cc2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C20H23N3O4/c1-13(2)7-8-21-20(24)18-11-19-17(9-14(3)27-19)22(18)12-15-5-4-6-16(10-15)23(25)26/h4-6,9-11,13H,7-8,12H2,1-3H3,(H,21,24)
InChIKeyVDVLFVPRCUHBNM-UHFFFAOYSA-N
MW369.42 g/mol
LogP4.28
Rot. Bonds7

About 2-methyl-N-(3-methylbutyl)-4-[(3-nitrophenyl)methyl]furo[3,2-b]pyrrole-5-carboxamide

2-methyl-N-(3-methylbutyl)-4-[(3-nitrophenyl)methyl]furo[3,2-b]pyrrole-5-carboxamide (PubChem CID 7495335) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is 2-methyl-N-(3-methylbutyl)-4-[(3-nitrophenyl)methyl]furo[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound Name2-methyl-N-(3-methylbutyl)-4-[(3-nitrophenyl)methyl]furo[3,2-b]pyrrole-5-carboxamide
PubChem CID7495335
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name2-methyl-N-(3-methylbutyl)-4-[(3-nitrophenyl)methyl]furo[3,2-b]pyrrole-5-carboxamide
SMILESCc1cc2c(cc(C(=O)NCCC(C)C)n2Cc2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C20H23N3O4/c1-13(2)7-8-21-20(24)18-11-19-17(9-14(3)27-19)22(18)12-15-5-4-6-16(10-15)23(25)26/h4-6,9-11,13H,7-8,12H2,1-3H3,(H,21,24)
InChIKeyVDVLFVPRCUHBNM-UHFFFAOYSA-N
XLogP4.28
TPSA90.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-4-[(3-nitrophenyl)methyl]-N-propylthieno[3,2-b]pyrrole-5-carboxamide
CID 42848711
[2-methyl-4-[(3-nitrophenyl)methyl]furo[3,2-b]pyrrol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 42666399
4-[(3,5-difluorophenyl)methyl]-2-methyl-N-(2-methylpropyl)furo[3,2-b]pyrrole-5-carboxamide
CID 42791614
diethyl-[(4S)-4-[[2-methyl-4-[(3-methylphenyl)methyl]furo[3,2-b]pyrrole-5-carbonyl]amino]pentyl]azanium
CID 7112976
N-hexyl-4-[(4-methoxyphenyl)methyl]-2-methylfuro[3,2-b]pyrrole-5-carboxamide
CID 7499190
N-(2-methoxyethyl)-2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]furo[3,2-b]pyrrole-5-carboxamide
CID 42791246
2-methyl-N-propyl-4-[[4-(trifluoromethyl)phenyl]methyl]furo[3,2-b]pyrrole-5-carboxamide
CID 42791228
4-[(4-bromophenyl)methyl]-2-methyl-N-(2-piperidin-1-ylethyl)furo[3,2-b]pyrrole-5-carboxamide
CID 3577230
N-(1,3-benzodioxol-5-ylmethyl)-4-[(3-fluorophenyl)methyl]-2-methylfuro[3,2-b]pyrrole-5-carboxamide
CID 42791477
2-methyl-4-[(2-methylphenyl)methyl]-N-(2-piperidin-1-ylethyl)furo[3,2-b]pyrrole-5-carboxamide
CID 42791446
N-(4-methylpentyl)-3-nitrobenzamide
CID 3280020
2,5-dimethyl-N-[2-[(3-nitrophenyl)methylsulfanyl]ethyl]furan-3-carboxamide
CID 141483910

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(3-methylbutyl)-4-[(3-nitrophenyl)methyl]furo[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of 2-methyl-N-(3-methylbutyl)-4-[(3-nitrophenyl)methyl]furo[3,2-b]pyrrole-5-carboxamide (CID 7495335) is 2-methyl-N-(3-methylbutyl)-4-[(3-nitrophenyl)methyl]furo[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for 2-methyl-N-(3-methylbutyl)-4-[(3-nitrophenyl)methyl]furo[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for 2-methyl-N-(3-methylbutyl)-4-[(3-nitrophenyl)methyl]furo[3,2-b]pyrrole-5-carboxamide is Cc1cc2c(cc(C(=O)NCCC(C)C)n2Cc2cccc([N+](=O)[O-])c2)o1.
What is the InChIKey of 2-methyl-N-(3-methylbutyl)-4-[(3-nitrophenyl)methyl]furo[3,2-b]pyrrole-5-carboxamide?
The InChIKey is VDVLFVPRCUHBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-13(2)7-8-21-20(24)18-11-19-17(9-14(3)27-19)22(18)12-15-5-4-6-16(10-15)23(25)26/h4-6,9-11,13H,7-8,12H2,1-3H3,(H,21,24).
What are the key properties of 2-methyl-N-(3-methylbutyl)-4-[(3-nitrophenyl)methyl]furo[3,2-b]pyrrole-5-carboxamide?
2-methyl-N-(3-methylbutyl)-4-[(3-nitrophenyl)methyl]furo[3,2-b]pyrrole-5-carboxamide has a molecular weight of 369.42 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(3-methylbutyl)-4-[(3-nitrophenyl)methyl]furo[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 7495335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).