CID 101429522

C31H22N2O4 — CID 101429522

IUPAC—
SMILESCN1C[C@H](c2ccc([N+](=O)[O-])cc2)C2(c3ccccc3-c3ccccc32)C12C(=O)c1ccccc1C2=O
InChIInChI=1S/C31H22N2O4/c1-32-18-27(19-14-16-20(17-15-19)33(36)37)30(31(32)28(34)23-10-2-3-11-24(23)29(31)35)25-12-6-4-8-21(25)22-9-5-7-13-26(22)30/h2-17,27H,18H2,1H3/t27-/m1/s1
InChIKeyLLNQEXWYYWVNJW-HHHXNRCGSA-N
MW486.53 g/mol
LogP5.41
Rot. Bonds2

About CID 101429522

CID 101429522 (PubChem CID 101429522) has the molecular formula C31H22N2O4 and a molecular weight of 486.53 g/mol.

Molecular Properties

Compound NameCID 101429522
PubChem CID101429522
Molecular FormulaC31H22N2O4
Molecular Weight486.53 g/mol
Exact Mass486.16
IUPAC Name—
SMILESCN1C[C@H](c2ccc([N+](=O)[O-])cc2)C2(c3ccccc3-c3ccccc32)C12C(=O)c1ccccc1C2=O
InChIInChI=1S/C31H22N2O4/c1-32-18-27(19-14-16-20(17-15-19)33(36)37)30(31(32)28(34)23-10-2-3-11-24(23)29(31)35)25-12-6-4-8-21(25)22-9-5-7-13-26(22)30/h2-17,27H,18H2,1H3/t27-/m1/s1
InChIKeyLLNQEXWYYWVNJW-HHHXNRCGSA-N
XLogP5.41
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.53
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 16742221
CID 16742221
3'-benzoyl-1'-methyl-4'-(4-nitrophenyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 44667791
(3S,3'S,4'R)-3'-benzoyl-1'-methyl-4'-(4-nitrophenyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 40806474
(4S)-4-(4-nitrophenyl)spiro[1,4-dihydroimidazole-5,9'-fluorene]
CID 122365548
(3S,3'S,4'R)-3'-(4-fluorobenzoyl)-1'-methyl-4'-(4-nitrophenyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 40807841
5-(4-nitrophenyl)spiro[2,5-dihydrothiopyran-6,9'-fluorene]
CID 100928471
3'-(furan-2-carbonyl)-1'-methyl-4'-(4-nitrophenyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 44667431
(3S,3'S,4'S)-1'-methyl-4'-(4-nitrophenyl)-3'-(pyridine-2-carbonyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 40948244
1,2,2-trimethyl-3-(4-nitrophenyl)aziridine
CID 162398179
1-nitro-4-[(1R,2R)-2-phenylcyclopropyl]benzene
CID 15891688
2,2-diethyl-3-(4-nitrophenyl)cyclobutan-1-one
CID 81416538
(3R,3'R,4'S)-1'-methyl-4'-(4-nitrophenyl)-3'-(pyridine-3-carbonyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 98693987

Frequently Asked Questions

What is the IUPAC name of CID 101429522?
The IUPAC name of CID 101429522 (CID 101429522) is not available.
What is the SMILES notation for CID 101429522?
The canonical SMILES for CID 101429522 is CN1C[C@H](c2ccc([N+](=O)[O-])cc2)C2(c3ccccc3-c3ccccc32)C12C(=O)c1ccccc1C2=O.
What is the InChIKey of CID 101429522?
The InChIKey is LLNQEXWYYWVNJW-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H22N2O4/c1-32-18-27(19-14-16-20(17-15-19)33(36)37)30(31(32)28(34)23-10-2-3-11-24(23)29(31)35)25-12-6-4-8-21(25)22-9-5-7-13-26(22)30/h2-17,27H,18H2,1H3/t27-/m1/s1.
What are the key properties of CID 101429522?
CID 101429522 has a molecular weight of 486.53 g/mol, XLogP of 5.41, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 101429522 is sourced from PubChem (CID 101429522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).