6-bromo-1',3',3'-trimethylspiro[chromene-2,2'-indole]

C19H18BrNO — CID 594671

IUPAC6-bromo-1',3',3'-trimethylspiro[chromene-2,2'-indole]
SMILESCN1c2ccccc2C(C)(C)C12C=Cc1cc(Br)ccc1O2
InChIInChI=1S/C19H18BrNO/c1-18(2)15-6-4-5-7-16(15)21(3)19(18)11-10-13-12-14(20)8-9-17(13)22-19/h4-12H,1-3H3
InChIKeyBDULIJWZMMHIEQ-UHFFFAOYSA-N
MW356.26 g/mol
LogP4.98
Rot. Bonds

About 6-bromo-1',3',3'-trimethylspiro[chromene-2,2'-indole]

6-bromo-1',3',3'-trimethylspiro[chromene-2,2'-indole] (PubChem CID 594671) has the molecular formula C19H18BrNO and a molecular weight of 356.26 g/mol. Its IUPAC name is 6-bromo-1',3',3'-trimethylspiro[chromene-2,2'-indole].

Molecular Properties

Compound Name6-bromo-1',3',3'-trimethylspiro[chromene-2,2'-indole]
PubChem CID594671
Molecular FormulaC19H18BrNO
Molecular Weight356.26 g/mol
Exact Mass355.06
IUPAC Name6-bromo-1',3',3'-trimethylspiro[chromene-2,2'-indole]
SMILESCN1c2ccccc2C(C)(C)C12C=Cc1cc(Br)ccc1O2
InChIInChI=1S/C19H18BrNO/c1-18(2)15-6-4-5-7-16(15)21(3)19(18)11-10-13-12-14(20)8-9-17(13)22-19/h4-12H,1-3H3
InChIKeyBDULIJWZMMHIEQ-UHFFFAOYSA-N
XLogP4.98
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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6-Methoxy-1',3',3'-trimethylspiro[chromene-2,2'-indoline]
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CID 674947
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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1',3',3'-trimethylspiro[chromene-2,2'-indole]?
The IUPAC name of 6-bromo-1',3',3'-trimethylspiro[chromene-2,2'-indole] (CID 594671) is 6-bromo-1',3',3'-trimethylspiro[chromene-2,2'-indole].
What is the SMILES notation for 6-bromo-1',3',3'-trimethylspiro[chromene-2,2'-indole]?
The canonical SMILES for 6-bromo-1',3',3'-trimethylspiro[chromene-2,2'-indole] is CN1c2ccccc2C(C)(C)C12C=Cc1cc(Br)ccc1O2.
What is the InChIKey of 6-bromo-1',3',3'-trimethylspiro[chromene-2,2'-indole]?
The InChIKey is BDULIJWZMMHIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrNO/c1-18(2)15-6-4-5-7-16(15)21(3)19(18)11-10-13-12-14(20)8-9-17(13)22-19/h4-12H,1-3H3.
What are the key properties of 6-bromo-1',3',3'-trimethylspiro[chromene-2,2'-indole]?
6-bromo-1',3',3'-trimethylspiro[chromene-2,2'-indole] has a molecular weight of 356.26 g/mol, XLogP of 4.98, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1',3',3'-trimethylspiro[chromene-2,2'-indole] is sourced from PubChem (CID 594671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).