5'-chloro-1',3',3'-trimethyl-6-(2-nitroethenyl)spiro[chromene-2,2'-indole]

C21H19ClN2O3 — CID 54000738

IUPAC5'-chloro-1',3',3'-trimethyl-6-(2-nitroethenyl)spiro[chromene-2,2'-indole]
SMILESCN1c2ccc(Cl)cc2C(C)(C)C12C=Cc1cc(C=C[N+](=O)[O-])ccc1O2
InChIInChI=1S/C21H19ClN2O3/c1-20(2)17-13-16(22)5-6-18(17)23(3)21(20)10-8-15-12-14(9-11-24(25)26)4-7-19(15)27-21/h4-13H,1-3H3
InChIKeyKLKGGHDEUQFHLS-UHFFFAOYSA-N
MW382.85 g/mol
LogP5.12
Rot. Bonds2

About 5'-chloro-1',3',3'-trimethyl-6-(2-nitroethenyl)spiro[chromene-2,2'-indole]

5'-chloro-1',3',3'-trimethyl-6-(2-nitroethenyl)spiro[chromene-2,2'-indole] (PubChem CID 54000738) has the molecular formula C21H19ClN2O3 and a molecular weight of 382.85 g/mol. Its IUPAC name is 5'-chloro-1',3',3'-trimethyl-6-(2-nitroethenyl)spiro[chromene-2,2'-indole].

Molecular Properties

Compound Name5'-chloro-1',3',3'-trimethyl-6-(2-nitroethenyl)spiro[chromene-2,2'-indole]
PubChem CID54000738
Molecular FormulaC21H19ClN2O3
Molecular Weight382.85 g/mol
Exact Mass382.11
IUPAC Name5'-chloro-1',3',3'-trimethyl-6-(2-nitroethenyl)spiro[chromene-2,2'-indole]
SMILESCN1c2ccc(Cl)cc2C(C)(C)C12C=Cc1cc(C=C[N+](=O)[O-])ccc1O2
InChIInChI=1S/C21H19ClN2O3/c1-20(2)17-13-16(22)5-6-18(17)23(3)21(20)10-8-15-12-14(9-11-24(25)26)4-7-19(15)27-21/h4-13H,1-3H3
InChIKeyKLKGGHDEUQFHLS-UHFFFAOYSA-N
XLogP5.12
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.85
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(Z)-3-(1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-5'-yl)prop-2-enal
CID 177452266
1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-5'-ol
CID 14766372
(2R)-6-bromo-1',3',3'-trimethyl-5'-nitrospiro[chromene-2,2'-indole]
CID 7360783
(Z)-4-(1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-yl)but-3-en-2-one
CID 177475501
1',3',3'-trimethyl-5'-nitrospiro[chromene-2,2'-indole]
CID 3007719
(2S)-1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-carbaldehyde
CID 139060476
(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
ethane;1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]
CID 157271788
(E)-3-(1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-yl)prop-2-enenitrile
CID 10758678
2-chloro-N-(1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-5'-yl)acetamide
CID 11080168
ethyl (E)-3-(1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-yl)prop-2-enoate
CID 10926893
(2S)-1',3',3'-trimethyl-7-nitrospiro[chromene-2,2'-indole]
CID 40636806

Frequently Asked Questions

What is the IUPAC name of 5'-chloro-1',3',3'-trimethyl-6-(2-nitroethenyl)spiro[chromene-2,2'-indole]?
The IUPAC name of 5'-chloro-1',3',3'-trimethyl-6-(2-nitroethenyl)spiro[chromene-2,2'-indole] (CID 54000738) is 5'-chloro-1',3',3'-trimethyl-6-(2-nitroethenyl)spiro[chromene-2,2'-indole].
What is the SMILES notation for 5'-chloro-1',3',3'-trimethyl-6-(2-nitroethenyl)spiro[chromene-2,2'-indole]?
The canonical SMILES for 5'-chloro-1',3',3'-trimethyl-6-(2-nitroethenyl)spiro[chromene-2,2'-indole] is CN1c2ccc(Cl)cc2C(C)(C)C12C=Cc1cc(C=C[N+](=O)[O-])ccc1O2.
What is the InChIKey of 5'-chloro-1',3',3'-trimethyl-6-(2-nitroethenyl)spiro[chromene-2,2'-indole]?
The InChIKey is KLKGGHDEUQFHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O3/c1-20(2)17-13-16(22)5-6-18(17)23(3)21(20)10-8-15-12-14(9-11-24(25)26)4-7-19(15)27-21/h4-13H,1-3H3.
What are the key properties of 5'-chloro-1',3',3'-trimethyl-6-(2-nitroethenyl)spiro[chromene-2,2'-indole]?
5'-chloro-1',3',3'-trimethyl-6-(2-nitroethenyl)spiro[chromene-2,2'-indole] has a molecular weight of 382.85 g/mol, XLogP of 5.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-chloro-1',3',3'-trimethyl-6-(2-nitroethenyl)spiro[chromene-2,2'-indole] is sourced from PubChem (CID 54000738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).