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

C21H20ClN3O4 — CID 11080168

IUPAC2-chloro-N-(1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-5'-yl)acetamide
SMILESCN1c2ccc(NC(=O)CCl)cc2C(C)(C)C12C=Cc1cc([N+](=O)[O-])ccc1O2
InChIInChI=1S/C21H20ClN3O4/c1-20(2)16-11-14(23-19(26)12-22)4-6-17(16)24(3)21(20)9-8-13-10-15(25(27)28)5-7-18(13)29-21/h4-11H,12H2,1-3H3,(H,23,26)
InChIKeyFDPZQSQYPRPYTP-UHFFFAOYSA-N
MW413.86 g/mol
LogP4.30
Rot. Bonds3

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

2-chloro-N-(1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-5'-yl)acetamide (PubChem CID 11080168) has the molecular formula C21H20ClN3O4 and a molecular weight of 413.86 g/mol. Its IUPAC name is 2-chloro-N-(1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-5'-yl)acetamide.

Molecular Properties

Compound Name2-chloro-N-(1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-5'-yl)acetamide
PubChem CID11080168
Molecular FormulaC21H20ClN3O4
Molecular Weight413.86 g/mol
Exact Mass413.11
IUPAC Name2-chloro-N-(1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-5'-yl)acetamide
SMILESCN1c2ccc(NC(=O)CCl)cc2C(C)(C)C12C=Cc1cc([N+](=O)[O-])ccc1O2
InChIInChI=1S/C21H20ClN3O4/c1-20(2)16-11-14(23-19(26)12-22)4-6-17(16)24(3)21(20)9-8-13-10-15(25(27)28)5-7-18(13)29-21/h4-11H,12H2,1-3H3,(H,23,26)
InChIKeyFDPZQSQYPRPYTP-UHFFFAOYSA-N
XLogP4.30
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-5'-ol
CID 14766372
ethane;1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]
CID 157271788
1',3',3'-trimethyl-5'-nitrospiro[chromene-2,2'-indole]
CID 3007719
(Z)-3-(1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-5'-yl)prop-2-enal
CID 177452266
2-(5'-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)ethyl 2-chloroacetate
CID 101435752
2-(3',3',5'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)acetamide
CID 4031054
(2E,4E,6E,8Z)-3,7-dimethyl-9-(1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-5'-yl)nona-2,4,6,8-tetraenenitrile
CID 177440165
4-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)-N-propylbutanamide
CID 101206494
(2S)-1',3',3'-trimethyl-7-nitrospiro[chromene-2,2'-indole]
CID 40636806
1'-butyl-5'-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]
CID 138621040
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
5'-chloro-1',3',3'-trimethyl-6-(2-nitroethenyl)spiro[chromene-2,2'-indole]
CID 54000738

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-5'-yl)acetamide?
The IUPAC name of 2-chloro-N-(1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-5'-yl)acetamide (CID 11080168) is 2-chloro-N-(1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-5'-yl)acetamide.
What is the SMILES notation for 2-chloro-N-(1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-5'-yl)acetamide?
The canonical SMILES for 2-chloro-N-(1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-5'-yl)acetamide is CN1c2ccc(NC(=O)CCl)cc2C(C)(C)C12C=Cc1cc([N+](=O)[O-])ccc1O2.
What is the InChIKey of 2-chloro-N-(1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-5'-yl)acetamide?
The InChIKey is FDPZQSQYPRPYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O4/c1-20(2)16-11-14(23-19(26)12-22)4-6-17(16)24(3)21(20)9-8-13-10-15(25(27)28)5-7-18(13)29-21/h4-11H,12H2,1-3H3,(H,23,26).
What are the key properties of 2-chloro-N-(1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-5'-yl)acetamide?
2-chloro-N-(1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-5'-yl)acetamide has a molecular weight of 413.86 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-5'-yl)acetamide is sourced from PubChem (CID 11080168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).