2-(3',3',5'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)acetamide

C21H21N3O4 — CID 4031054

IUPAC2-(3',3',5'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)acetamide
SMILESCc1ccc2c(c1)C(C)(C)C1(C=Cc3cc([N+](=O)[O-])ccc3O1)N2CC(N)=O
InChIInChI=1S/C21H21N3O4/c1-13-4-6-17-16(10-13)20(2,3)21(23(17)12-19(22)25)9-8-14-11-15(24(26)27)5-7-18(14)28-21/h4-11H,12H2,1-3H3,(H2,22,25)
InChIKeyVJZRLAWGXDMHRR-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.29
Rot. Bonds3

About 2-(3',3',5'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)acetamide

2-(3',3',5'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)acetamide (PubChem CID 4031054) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 2-(3',3',5'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)acetamide.

Molecular Properties

Compound Name2-(3',3',5'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)acetamide
PubChem CID4031054
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name2-(3',3',5'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)acetamide
SMILESCc1ccc2c(c1)C(C)(C)C1(C=Cc3cc([N+](=O)[O-])ccc3O1)N2CC(N)=O
InChIInChI=1S/C21H21N3O4/c1-13-4-6-17-16(10-13)20(2,3)21(23(17)12-19(22)25)9-8-14-11-15(24(26)27)5-7-18(14)28-21/h4-11H,12H2,1-3H3,(H2,22,25)
InChIKeyVJZRLAWGXDMHRR-UHFFFAOYSA-N
XLogP3.29
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.29
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

ethyl 2-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)acetate
CID 58298819
ethyl 5-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)pentanoate
CID 12039340
2-(5'-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)ethyl 2-chloroacetate
CID 101435752
1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-5'-ol
CID 14766372
1'-butyl-5'-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]
CID 138621040
3',3'-dimethyl-6-nitro-1'-prop-2-ynylspiro[chromene-2,2'-indole]
CID 102433038
2-chloro-N-(1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-5'-yl)acetamide
CID 11080168
2-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)ethyl pyridine-4-carboxylate
CID 177481033
(2,6-ditert-butyl-4-methylphenyl) 3-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)propanoate
CID 101080415
(2R)-6-bromo-1',3',3'-trimethyl-5'-nitrospiro[chromene-2,2'-indole]
CID 7360783
ethane;1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]
CID 157271788
3',3',7'-trimethyl-6-nitro-1'-octadecylspiro[chromene-2,2'-indole]
CID 70396532

Frequently Asked Questions

What is the IUPAC name of 2-(3',3',5'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)acetamide?
The IUPAC name of 2-(3',3',5'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)acetamide (CID 4031054) is 2-(3',3',5'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)acetamide.
What is the SMILES notation for 2-(3',3',5'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)acetamide?
The canonical SMILES for 2-(3',3',5'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)acetamide is Cc1ccc2c(c1)C(C)(C)C1(C=Cc3cc([N+](=O)[O-])ccc3O1)N2CC(N)=O.
What is the InChIKey of 2-(3',3',5'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)acetamide?
The InChIKey is VJZRLAWGXDMHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-13-4-6-17-16(10-13)20(2,3)21(23(17)12-19(22)25)9-8-14-11-15(24(26)27)5-7-18(14)28-21/h4-11H,12H2,1-3H3,(H2,22,25).
What are the key properties of 2-(3',3',5'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)acetamide?
2-(3',3',5'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)acetamide has a molecular weight of 379.42 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3',3',5'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)acetamide is sourced from PubChem (CID 4031054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).