4-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)-N-propylbutanamide

C25H29N3O4 — CID 101206494

IUPAC4-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)-N-propylbutanamide
SMILESCCCNC(=O)CCCN1c2ccccc2C(C)(C)C12C=Cc1cc([N+](=O)[O-])ccc1O2
InChIInChI=1S/C25H29N3O4/c1-4-15-26-23(29)10-7-16-27-21-9-6-5-8-20(21)24(2,3)25(27)14-13-18-17-19(28(30)31)11-12-22(18)32-25/h5-6,8-9,11-14,17H,4,7,10,15-16H2,1-3H3,(H,26,29)
InChIKeyBISIRYOZPPLHII-UHFFFAOYSA-N
MW435.52 g/mol
LogP4.80
Rot. Bonds7

About 4-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)-N-propylbutanamide

4-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)-N-propylbutanamide (PubChem CID 101206494) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is 4-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)-N-propylbutanamide.

Molecular Properties

Compound Name4-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)-N-propylbutanamide
PubChem CID101206494
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Name4-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)-N-propylbutanamide
SMILESCCCNC(=O)CCCN1c2ccccc2C(C)(C)C12C=Cc1cc([N+](=O)[O-])ccc1O2
InChIInChI=1S/C25H29N3O4/c1-4-15-26-23(29)10-7-16-27-21-9-6-5-8-20(21)24(2,3)25(27)14-13-18-17-19(28(30)31)11-12-22(18)32-25/h5-6,8-9,11-14,17H,4,7,10,15-16H2,1-3H3,(H,26,29)
InChIKeyBISIRYOZPPLHII-UHFFFAOYSA-N
XLogP4.80
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 54.80
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'}

Analyze 4-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)-N-propylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)-N-[11-[11-[3-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)propanoylamino]undecyldisulfanyl]undecyl]propanamide
CID 24810727
ethyl 5-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)pentanoate
CID 12039340
methyl 5-[3-[3-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)propanoylamino]propylamino]-2,4,4-trimethyl-5-oxopentanoate
CID 139213608
ethyl 2-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)acetate
CID 58298819
ethane;1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]
CID 157271788
3',3'-dimethyl-6-nitro-1'-prop-2-ynylspiro[chromene-2,2'-indole]
CID 102433038
2-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)ethyl pyridine-4-carboxylate
CID 177481033
1'-butyl-5'-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]
CID 138621040
(2,6-ditert-butyl-4-methylphenyl) 3-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)propanoate
CID 101080415
3',3',7'-trimethyl-6-nitro-1'-octadecylspiro[chromene-2,2'-indole]
CID 70396532
2-(3',3'-dimethyl-6'-nitrospiro[chromene-2,2'-indole]-1'-yl)ethanol
CID 54462986
2-[(2S)-6'-[(2R)-3',3'-dimethyl-6-nitro-1'-(2-octanoyloxyethyl)spiro[chromene-2,2'-indole]-6'-yl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl]ethyl octanoate
CID 102431286

Frequently Asked Questions

What is the IUPAC name of 4-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)-N-propylbutanamide?
The IUPAC name of 4-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)-N-propylbutanamide (CID 101206494) is 4-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)-N-propylbutanamide.
What is the SMILES notation for 4-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)-N-propylbutanamide?
The canonical SMILES for 4-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)-N-propylbutanamide is CCCNC(=O)CCCN1c2ccccc2C(C)(C)C12C=Cc1cc([N+](=O)[O-])ccc1O2.
What is the InChIKey of 4-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)-N-propylbutanamide?
The InChIKey is BISIRYOZPPLHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-4-15-26-23(29)10-7-16-27-21-9-6-5-8-20(21)24(2,3)25(27)14-13-18-17-19(28(30)31)11-12-22(18)32-25/h5-6,8-9,11-14,17H,4,7,10,15-16H2,1-3H3,(H,26,29).
What are the key properties of 4-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)-N-propylbutanamide?
4-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)-N-propylbutanamide has a molecular weight of 435.52 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)-N-propylbutanamide is sourced from PubChem (CID 101206494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).