(5-nitro-2,3-dihydroindol-1-yl)-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl)methanone

C23H22N4O3 — CID 55772974

IUPAC(5-nitro-2,3-dihydroindol-1-yl)-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl)methanone
SMILESO=C(c1nn(-c2ccccc2)c2c1CCCCC2)N1CCc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C23H22N4O3/c28-23(25-14-13-16-15-18(27(29)30)11-12-20(16)25)22-19-9-5-2-6-10-21(19)26(24-22)17-7-3-1-4-8-17/h1,3-4,7-8,11-12,15H,2,5-6,9-10,13-14H2
InChIKeyDVBRQXNJKRLCGP-UHFFFAOYSA-N
MW402.45 g/mol
LogP4.25
Rot. Bonds3

About (5-nitro-2,3-dihydroindol-1-yl)-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl)methanone

(5-nitro-2,3-dihydroindol-1-yl)-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl)methanone (PubChem CID 55772974) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is (5-nitro-2,3-dihydroindol-1-yl)-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl)methanone.

Molecular Properties

Compound Name(5-nitro-2,3-dihydroindol-1-yl)-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl)methanone
PubChem CID55772974
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Name(5-nitro-2,3-dihydroindol-1-yl)-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl)methanone
SMILESO=C(c1nn(-c2ccccc2)c2c1CCCCC2)N1CCc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C23H22N4O3/c28-23(25-14-13-16-15-18(27(29)30)11-12-20(16)25)22-19-9-5-2-6-10-21(19)26(24-22)17-7-3-1-4-8-17/h1,3-4,7-8,11-12,15H,2,5-6,9-10,13-14H2
InChIKeyDVBRQXNJKRLCGP-UHFFFAOYSA-N
XLogP4.25
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 54.25
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of (5-nitro-2,3-dihydroindol-1-yl)-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl)methanone?
The IUPAC name of (5-nitro-2,3-dihydroindol-1-yl)-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl)methanone (CID 55772974) is (5-nitro-2,3-dihydroindol-1-yl)-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl)methanone.
What is the SMILES notation for (5-nitro-2,3-dihydroindol-1-yl)-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl)methanone?
The canonical SMILES for (5-nitro-2,3-dihydroindol-1-yl)-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl)methanone is O=C(c1nn(-c2ccccc2)c2c1CCCCC2)N1CCc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of (5-nitro-2,3-dihydroindol-1-yl)-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl)methanone?
The InChIKey is DVBRQXNJKRLCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3/c28-23(25-14-13-16-15-18(27(29)30)11-12-20(16)25)22-19-9-5-2-6-10-21(19)26(24-22)17-7-3-1-4-8-17/h1,3-4,7-8,11-12,15H,2,5-6,9-10,13-14H2.
What are the key properties of (5-nitro-2,3-dihydroindol-1-yl)-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl)methanone?
(5-nitro-2,3-dihydroindol-1-yl)-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl)methanone has a molecular weight of 402.45 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-nitro-2,3-dihydroindol-1-yl)-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl)methanone is sourced from PubChem (CID 55772974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).